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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:12:39 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.56636347 Isotope 1
3 : 0.00000000 0.00000000 -1.53363653 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5336365256
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.327525 0.000000 1.000000 0.000000
IC 6.327525 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79869.93 MHz ( 2.664174 cm-1)
@ Nuclear repulsion energy : 12.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.49636169 1.26162550 4.20832969
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.07 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383409 -2.629081 -1.527804 -0.663935 -0.180053
-0.104918
Huckel EWMO eigenvalues for symmetry : 2
-0.740977 -0.119023
Huckel EWMO eigenvalues for symmetry : 3
-0.740977 -0.119023
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:12:39 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.56 seconds
WALL time used in FORMSUP is 0.69 seconds
@ 1 -106.677820027 1.93D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.965753
@ MULPOP Li 0.80; F -0.80;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.807935375 7.34D-01 -1.30D-01 4 1 1 0
Virial theorem: -V/T = 2.000166
@ MULPOP Li 0.32; F -0.32;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.829000919 1.76D-01 -2.11D-02 4 1 1 0
Virial theorem: -V/T = 1.988046
@ MULPOP Li 0.35; F -0.35;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.831907972 3.85D-02 -2.91D-03 4 1 1 0
Virial theorem: -V/T = 1.990333
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 5 -106.832218767 9.44D-03 -3.11D-04 4 1 1 0
Virial theorem: -V/T = 1.990181
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 6 -106.832241385 1.89D-03 -2.26D-05 4 1 1 0
Virial theorem: -V/T = 1.990207
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 7 -106.832242162 3.06D-04 -7.77D-07 4 1 1 0
Virial theorem: -V/T = 1.990217
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 8 -106.832242175 4.51D-05 -1.27D-08 4 1 1 0
Virial theorem: -V/T = 1.990216
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 9 -106.832242176 8.67D-06 -3.19D-10 4 1 1 0
Virial theorem: -V/T = 1.990216
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 10 -106.832242176 1.44D-06 -1.13D-11 4 1 1 0
Virial theorem: -V/T = 1.990216
@ MULPOP Li 0.32; F -0.32;
-----------------------------------------------------------------------------
@ 11 -106.832242176 3.12D-07 -3.98D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.832242175514 3.12D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.13038005 -2.41200725 -1.41375834 -0.53119556 0.00994853
0.06003034 0.11666280 0.19395184 0.23860010 0.30232978
0.39413273 0.57948232 0.75016939 0.75045205 0.77054992
1.00115243 1.16159592 1.33379694 1.62420026 2.28353498
2.58037002 3.34952775 3.95016987 4.89711576
2 B1 -0.54189391 0.04199324 0.15202828 0.27463368 0.42765970
0.73931766 0.77664036 0.91759659 1.03611290 1.39514002
2.83827944 4.43775978 7.48173434 7.50006366 9.20735069
9.51493040
3 B2 -0.54189391 0.04199324 0.15202828 0.27463368 0.42765970
0.73931766 0.77664036 0.91759659 1.03611290 1.39514002
2.83827944 4.43775978 7.48173434 7.50006366 9.20735069
9.51493040
4 A2 0.23860010 0.75045205 0.77054992 2.58037002 7.47845064
9.12604534
E(LUMO) : 0.00994853 au (symmetry 1)
- E(HOMO) : -0.53119556 au (symmetry 1)
------------------------------------------
gap : 0.54114408 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.669 0.721
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.832242175514
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -119.689385032657
@ Final gradient norm: 0.000000311535
Date and time (Linux) : Wed Oct 9 17:12:40 2019
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0001 0.9691 0.1553 -0.0480 0.0304 -0.0086 -0.0491
2 Li :s 0.0001 0.0395 -0.5423 0.9181 -0.2236 0.1538 -0.8657
3 Li :s 0.0039 -0.0330 0.0997 -0.2235 0.4880 -0.2090 -0.8210
4 Li :s 0.0003 -0.0206 0.2649 -0.4511 -1.2373 0.8302 2.7703
5 Li :pz 0.0052 -0.0587 -0.5802 1.4449 0.1139 0.4364 0.8714
6 Li :pz -0.0029 0.0296 0.3029 -0.8104 -0.0076 -0.9926 0.4078
7 Li :pz -0.0019 0.0229 0.2222 -0.5494 0.4497 1.0955 -0.8391
8 Li :dxx -0.0003 0.0012 0.0254 -0.0429 -0.0202 -0.0135 0.0219
9 Li :dyy -0.0003 0.0012 0.0254 -0.0429 -0.0202 -0.0135 0.0219
10 Li :dzz 0.0001 0.0016 -0.0179 0.0606 -0.0263 0.0359 0.0816
11 Li :dxx -0.0005 0.0007 0.0240 -0.0334 0.0856 -0.0409 -0.3142
12 Li :dyy -0.0005 0.0007 0.0240 -0.0334 0.0856 -0.0409 -0.3142
13 Li :dzz -0.0003 0.0013 0.0270 -0.0759 0.0642 -0.1594 -0.4722
14 Li :fxxz 0.0001 0.0013 0.0087 -0.0206 0.0034 0.0261 -0.0247
15 Li :fyyz 0.0001 0.0013 0.0087 -0.0206 0.0034 0.0261 -0.0247
16 Li :fzzz 0.0001 0.0018 -0.0006 -0.0017 0.0033 0.0259 -0.0296
17 F :s 0.9945 -0.0028 0.0061 0.0069 -0.0007 0.0060 0.0088
18 F :s -0.0182 0.1382 -0.9462 -0.0028 0.0250 -0.0321 0.0291
19 F :s 0.0072 -0.0026 -0.0151 0.0319 -0.0040 -0.0033 0.0038
20 F :s -0.0030 -0.0140 0.1671 -0.4566 0.0648 -0.1307 -0.2216
21 F :pz -0.0004 -0.0808 0.0246 -0.9639 0.0150 -0.0346 -0.0034
22 F :pz 0.0000 0.0027 0.0286 -0.0180 0.0023 -0.0213 -0.0033
23 F :pz 0.0009 0.0131 -0.0235 0.0348 -0.0136 0.0578 0.1413
27 F :dxx 0.0030 -0.0024 -0.0133 0.0230 -0.0047 0.0009 0.0064
28 F :dyy 0.0030 -0.0024 -0.0133 0.0230 -0.0047 0.0009 0.0064
29 F :dzz 0.0029 0.0050 -0.0207 0.0361 -0.0012 -0.0034 0.0007
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0848 0.0000 -0.0438 -0.1229 0.1845 0.0078 0.0000
2 Li :s -0.7519 0.0000 0.0024 0.4262 0.5792 0.1521 0.0000
3 Li :s -0.5144 -0.0000 -0.4010 0.4003 -0.6665 -0.8632 -0.0000
4 Li :s 1.4810 -0.0000 -0.5506 1.7035 -1.1439 -0.2700 -0.0000
5 Li :pz 0.8012 -0.0000 -1.7761 -0.3884 -1.8474 0.0247 -0.0000
6 Li :pz -1.9137 0.0000 2.5269 1.0938 2.4339 0.4808 0.0000
7 Li :pz 0.4303 0.0000 0.0843 -0.1526 0.2613 -0.1559 0.0000
8 Li :dxx 0.0980 -0.1287 0.1742 0.0801 -0.3899 0.1944 0.6046
9 Li :dyy 0.0980 0.1287 0.1742 0.0801 -0.3899 0.1944 -0.6046
10 Li :dzz 0.0274 -0.0000 -0.1365 0.3325 0.0633 -0.0926 -0.0000
11 Li :dxx -0.4045 0.5862 -0.0835 -0.6930 0.5351 0.0112 -0.3843
12 Li :dyy -0.4045 -0.5862 -0.0835 -0.6930 0.5351 0.0112 0.3843
13 Li :dzz 0.2209 0.0000 0.8854 -0.8890 0.0350 0.4271 0.0000
14 Li :fxxz 0.0875 -0.0202 -0.0462 -0.1180 -0.2561 -0.4797 -0.2801
15 Li :fyyz 0.0875 0.0202 -0.0462 -0.1180 -0.2561 -0.4797 0.2801
16 Li :fzzz 0.0936 -0.0000 -0.0731 -0.1212 -0.2907 0.2461 -0.0000
17 F :s 0.0095 -0.0000 -0.0338 0.0198 -0.0129 -0.0066 -0.0000
18 F :s 0.1332 -0.0000 -0.2652 0.1156 0.1761 0.0385 -0.0000
19 F :s 0.0547 -0.0000 0.0982 0.0104 -0.1275 -0.0901 -0.0000
20 F :s -0.3517 0.0000 -0.2186 -0.5191 1.3028 0.1011 0.0000
21 F :pz -0.0040 0.0000 -0.2122 0.0071 -0.1790 -0.1031 0.0000
22 F :pz -0.0719 -0.0000 0.1045 -0.0225 0.1180 0.0649 -0.0000
23 F :pz -0.0155 -0.0000 -0.4012 0.3449 0.0350 -0.5592 -0.0000
24 F :dxx 0.0040 -0.0001 0.0128 -0.0014 -0.0111 -0.0077 -0.0008
25 F :dyy 0.0040 0.0001 0.0128 -0.0014 -0.0111 -0.0077 0.0008
26 F :dzz 0.0045 0.0000 0.0101 0.0004 -0.0074 -0.0064 0.0000
27 F :dxx 0.0391 0.0078 0.0638 0.0177 -0.1059 -0.0818 0.0091
28 F :dyy 0.0391 -0.0078 0.0638 0.0177 -0.1059 -0.0818 -0.0091
29 F :dzz 0.0500 -0.0000 0.0837 -0.0019 -0.0986 -0.0517 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.5250 -0.2039 -0.1242 0.6865 -3.4591 0.4399 0.0000
2 Li :px 0.2203 0.5715 1.9142 -1.3813 3.6535 -0.3129 0.0000
3 Li :px 0.2102 -1.1778 -0.9851 0.1392 0.7089 -0.1475 -0.0000
4 Li :dxz -0.0368 -0.0201 0.0416 0.3141 0.2918 -0.4844 0.0000
5 Li :dxz -0.0158 0.0986 -0.3988 -1.1384 -0.3928 0.5281 -0.0000
6 Li :fxxx 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 -0.2041
7 Li :fxyy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 0.6124
8 Li :fxzz -0.0012 -0.0214 -0.0706 0.1053 -0.1703 0.6909 -0.0000
9 F :px -0.8887 0.0620 -0.1289 0.2287 0.2735 0.0220 -0.0000
10 F :px -0.0306 0.0061 -0.0329 -0.1328 -0.1068 -0.0193 0.0000
11 F :px -0.0164 0.0143 -0.0052 0.0595 0.1474 -0.5129 -0.0000
13 F :dxz 0.0229 -0.0015 0.0070 0.0048 0.0292 0.0246 -0.0000
14 F :fxxx 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 -0.0000
15 F :fxyy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 0.0001
16 F :fxzz -0.0008 -0.0004 0.0017 0.0110 0.0076 0.0025 -0.0000
Orbital 8 9 10 11
1 Li :px 1.0519 -7.5987 -5.5013 -6.3621
2 Li :px 0.7786 3.3060 3.2102 3.3064
3 Li :px -0.7772 3.1125 2.0346 2.4506
4 Li :dxz -1.6801 -1.6582 -1.7407 -1.3804
5 Li :dxz 0.4410 0.3587 -0.2810 0.1913
6 Li :fxxx -0.2429 0.3706 0.0038 0.1356
7 Li :fxyy -0.2429 0.3706 0.0038 0.1356
8 Li :fxzz -0.9088 -0.4013 -0.8777 -0.3207
9 F :px 0.2306 0.3447 -0.1109 -0.3342
10 F :px 0.0038 0.1467 -1.6836 0.1237
11 F :px 1.3354 1.4227 4.1490 2.0716
12 F :dxz 0.0039 0.0196 0.0126 0.0021
13 F :dxz -0.0585 -0.0147 0.0736 -1.1621
14 F :fxxx -0.0024 -0.0116 0.1087 -0.0187
15 F :fxyy -0.0024 -0.0116 0.1087 -0.0187
16 F :fxzz -0.0011 -0.0110 0.1086 -0.0122
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.5250 -0.2039 -0.1242 0.6865 -3.4591 0.4399 -0.0000
2 Li :py 0.2203 0.5715 1.9142 -1.3813 3.6535 -0.3129 0.0000
3 Li :py 0.2102 -1.1778 -0.9851 0.1392 0.7089 -0.1475 0.0000
4 Li :dyz -0.0368 -0.0201 0.0416 0.3141 0.2918 -0.4844 -0.0000
5 Li :dyz -0.0158 0.0986 -0.3988 -1.1384 -0.3928 0.5281 0.0000
6 Li :fxxy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 0.6124
7 Li :fyyy 0.0081 -0.0200 -0.0679 0.0396 -0.2163 -0.1224 -0.2041
8 Li :fyzz -0.0012 -0.0214 -0.0706 0.1053 -0.1703 0.6909 -0.0000
9 F :py -0.8887 0.0620 -0.1289 0.2287 0.2735 0.0220 0.0000
10 F :py -0.0306 0.0061 -0.0329 -0.1328 -0.1068 -0.0193 -0.0000
11 F :py -0.0164 0.0143 -0.0052 0.0595 0.1474 -0.5129 0.0000
13 F :dyz 0.0229 -0.0015 0.0070 0.0048 0.0292 0.0246 0.0000
14 F :fxxy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 0.0001
15 F :fyyy 0.0020 -0.0005 0.0023 0.0102 0.0079 0.0024 -0.0000
16 F :fyzz -0.0008 -0.0004 0.0017 0.0110 0.0076 0.0025 -0.0000
Orbital 8 9 10 11
1 Li :py 1.0519 -7.5987 -5.5013 -6.3621
2 Li :py 0.7786 3.3060 3.2102 3.3064
3 Li :py -0.7772 3.1125 2.0346 2.4506
4 Li :dyz -1.6801 -1.6582 -1.7407 -1.3804
5 Li :dyz 0.4410 0.3587 -0.2810 0.1913
6 Li :fxxy -0.2429 0.3706 0.0038 0.1356
7 Li :fyyy -0.2429 0.3706 0.0038 0.1356
8 Li :fyzz -0.9088 -0.4013 -0.8777 -0.3207
9 F :py 0.2306 0.3447 -0.1109 -0.3342
10 F :py 0.0038 0.1467 -1.6836 0.1237
11 F :py 1.3354 1.4227 4.1490 2.0716
12 F :dyz 0.0039 0.0196 0.0126 0.0021
13 F :dyz -0.0585 -0.0147 0.0736 -1.1621
14 F :fxxy -0.0024 -0.0116 0.1087 -0.0187
15 F :fyyy -0.0024 -0.0116 0.1087 -0.0187
16 F :fyzz -0.0011 -0.0110 0.1086 -0.0122
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2575 -1.2093 0.8014 -0.3267 0.0653 0.1211
2 Li :dxy 1.1724 0.7686 -0.4645 0.1217 -0.0406 -0.0432
3 Li :fxyz -0.0404 0.5602 0.8323 -0.3088 0.0165 0.1175
4 F :dxy -0.0003 0.0016 0.0167 -0.0076 -0.0291 1.1719
5 F :dxy 0.0156 -0.0182 -0.0073 1.0782 0.0046 -0.6459
6 F :fxyz -0.0012 0.0014 0.0006 -0.0045 1.0007 0.0313
Total CPU time used in SIRIUS : 0.74 seconds
Total wall time used in SIRIUS : 0.73 seconds
Date and time (Linux) : Wed Oct 9 17:12:40 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1304
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4120
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.1026929117497843
Iter. 1: Coupled cluster CC2 energy : -107.1025694443874556
Iter. 2: Coupled cluster CC2 energy : -107.1051903308800775
Iter. 3: Coupled cluster CC2 energy : -107.1059661439990407
Iter. 4: Coupled cluster CC2 energy : -107.1058490385522788
Iter. 5: Coupled cluster CC2 energy : -107.1058399707027036
Iter. 6: Coupled cluster CC2 energy : -107.1058601925679312
Iter. 7: Coupled cluster CC2 energy : -107.1058615580300994
Iter. 8: Coupled cluster CC2 energy : -107.1058599365020996
Iter. 9: Coupled cluster CC2 energy : -107.1058601028622519
Iter. 10: Coupled cluster CC2 energy : -107.1058601525234764
Iter. 11: Coupled cluster CC2 energy : -107.1058601715467091
Iter. 12: Coupled cluster CC2 energy : -107.1058601706818649
CC2 energy converged to within 0.10D-07 is -107.105860170682
Final 2-norm of the CC vector function: 1.71406308D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8322421755
Total MP2 energy: -107.1026929117
Total CC2 energy: -107.1058601707
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2402745484 6.5382030512
2 0.3213646720 8.7447775604
3 0.3537152597 9.6250818317
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.865585622325113
@@ 1 2 -106.784495498713255
@@ 1 3 -106.752144911014000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8649 %
Double Excitation Contribution : 7.1351 %
||T1||/||T2|| : 3.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.832992 |
| 1 1 | 2 2 | 30 | | -0.296393 |
| 1 1 | 3 2 | 31 | | 0.311080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.068531 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.060578 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.056585 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.063798 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.060578 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.056585 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.063798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.192733
Printed all double excitations greater than 0.053423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8236 %
Double Excitation Contribution : 7.1764 %
||T1||/||T2|| : 3.5965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.239169 |
| 1 1 | 2 2 | 30 | | 0.842031 |
| 1 1 | 3 2 | 31 | | 0.292964 |
| 1 1 | 4 2 | 32 | | -0.198211 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.080237 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.056842 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062821 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.057191 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.056842 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062821 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.057191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192690
Printed all double excitations greater than 0.053578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4970 %
Double Excitation Contribution : 6.5030 %
||T1||/||T2|| : 3.7918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.610058 |
| 2 2 | 2 1 | 58 | | -0.285545 |
| 3 3 | 1 1 | 72 | | -0.610058 |
| 3 3 | 2 1 | 73 | | 0.285545 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.060598 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.051822 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.060598 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.051822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193388
Printed all double excitations greater than 0.051002
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2394276005 6.5151564284
2 0.3186384404 8.6705930266
3 0.3470623040 9.4440456978
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.866432570153648
@@ 1 2 -106.787221730253080
@@ 1 3 -106.758797866724592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2174 %
Double Excitation Contribution (+/-): 0.9958 % / 1.7868 %
||T1||/||T2|| : 5.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.845967 |
| 1 1 | 2 2 | 30 | | -0.314687 |
| 1 1 | 3 2 | 31 | | 0.314049 |
| 1 1 | 4 2 | 32 | | 0.205816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.033908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1915 %
Double Excitation Contribution (+/-): 1.0263 % / 1.7822 %
||T1||/||T2|| : 5.8827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.256534 |
| 1 1 | 2 2 | 30 | | 0.844656 |
| 1 1 | 3 2 | 31 | | 0.308084 |
| 1 1 | 4 2 | 32 | | -0.205384 |
| 1 1 | 6 2 | 34 | | 0.214223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.035052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8009 %
Double Excitation Contribution (+/-): 0.8577 % / 1.3414 %
||T1||/||T2|| : 6.6688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.593253 |
| 2 2 | 2 1 | 58 | | -0.324841 |
| 3 3 | 1 1 | 72 | | 0.593253 |
| 3 3 | 2 1 | 73 | | -0.324841 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006262 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.007326 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.007493 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.006461 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009068 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (+) 1611 | -0.006005 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.006479 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.006985 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.009611 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.019690 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.021041 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008548 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008714 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.009740 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.009965 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.012113 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.012553 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006365 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006472 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.008563 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.009131 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008979 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.009965 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008767 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.009017 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (+) 1640 | 0.006364 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | -0.006791 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006262 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007326 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007493 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.006461 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009068 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (+) 2571 | -0.006005 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.006479 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.006985 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.009611 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.019690 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.021041 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.008548 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008714 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.009740 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.009965 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.012113 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.012553 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006365 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006472 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.008563 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.009131 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008979 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009965 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008767 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.009017 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (+) 2600 | 0.006364 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | -0.006791 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.017079 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.022311 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.022414 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.011027 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016091 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017947 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008122 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010355 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009068 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.008859 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.022115 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.023412 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014776 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019923 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019352 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019024 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.019320 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009107 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009937 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.012298 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.013938 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014077 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015734 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.023412 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014776 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017714 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009593 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007004 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011068 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008867 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006247 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007831 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006091 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007665 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.019923 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.019352 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009593 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007004 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019024 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.019320 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011068 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008867 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.009107 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009937 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.012298 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.013938 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006247 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007831 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014077 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015734 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006091 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007665 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.017079 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.022311 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.022414 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.011027 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016091 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017947 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008122 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010355 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009068 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.008859 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006102 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006701 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006701 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006102 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006701 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.005932
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2837485525 7.7211908825
2 0.3119161979 8.4876715017
3 0.3646079765 9.9214877344
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.822111618132098
@@ 2 2 -106.793943972805991
@@ 2 3 -106.741252194188050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2040 %
Double Excitation Contribution : 6.7960 %
||T1||/||T2|| : 3.7033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.833837 |
| 1 2 | 2 1 | 32 | | -0.306765 |
| 1 2 | 3 1 | 33 | | 0.300220 |
| 1 2 | 4 1 | 34 | | 0.201383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.070859 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.062963 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071358 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.058650 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.054338 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.056281 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.060650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193084
Printed all double excitations greater than 0.052138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8129 %
Double Excitation Contribution : 7.1871 %
||T1||/||T2|| : 3.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.864182 |
| 2 1 | 2 2 | 17 | | -0.393932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064221 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.064229 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063467 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062049 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.063063 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.062667 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.075126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2934 %
Double Excitation Contribution : 6.7066 %
||T1||/||T2|| : 3.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.253990 |
| 1 2 | 2 1 | 32 | | 0.836843 |
| 1 2 | 3 1 | 33 | | 0.298319 |
| 1 2 | 4 1 | 34 | | -0.203480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.063581 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062908 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.071613 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.061864 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054390 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.060407 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.053132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051794
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823247324 7.6824467661
2 0.3107895083 8.4570127189
3 0.3625488202 9.8654552413
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.823535438252691
@@ 2 2 -106.795070662376304
@@ 2 3 -106.743311350484021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6339 %
Double Excitation Contribution (+/-): 0.7362 % / 1.6299 %
||T1||/||T2|| : 6.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.842781 |
| 1 2 | 2 1 | 32 | | -0.328367 |
| 1 2 | 3 1 | 33 | | 0.301357 |
| 1 2 | 4 1 | 34 | | 0.223413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.031594 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.031266 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.033701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2058 %
Double Excitation Contribution (+/-): 0.9740 % / 1.8201 %
||T1||/||T2|| : 5.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.876064 |
| 2 1 | 2 2 | 17 | | -0.414095 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.038007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5282 %
Double Excitation Contribution (+/-): 0.7833 % / 1.6885 %
||T1||/||T2|| : 6.2814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.287757 |
| 1 2 | 2 1 | 32 | | 0.836855 |
| 1 2 | 3 1 | 33 | | 0.303037 |
| 1 2 | 4 1 | 34 | | -0.225304 |
| 1 2 | 6 1 | 36 | | 0.203009 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.032903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2837485525 7.7211908825
2 0.3119161979 8.4876715017
3 0.3646079765 9.9214877344
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.822111618132084
@@ 3 2 -106.793943972805991
@@ 3 3 -106.741252194188036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2040 %
Double Excitation Contribution : 6.7960 %
||T1||/||T2|| : 3.7033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.833837 |
| 1 3 | 2 1 | 38 | | -0.306765 |
| 1 3 | 3 1 | 39 | | 0.300220 |
| 1 3 | 4 1 | 40 | | 0.201383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.058650 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.054338 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.060650 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.070859 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.062963 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071358 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.056281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193084
Printed all double excitations greater than 0.052138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8129 %
Double Excitation Contribution : 7.1871 %
||T1||/||T2|| : 3.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.864182 |
| 3 1 | 2 2 | 17 | | -0.393932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062049 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.063063 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.062667 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064221 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.064229 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063467 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.075126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2934 %
Double Excitation Contribution : 6.7066 %
||T1||/||T2|| : 3.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.253990 |
| 1 3 | 2 1 | 38 | | 0.836843 |
| 1 3 | 3 1 | 39 | | 0.298319 |
| 1 3 | 4 1 | 40 | | -0.203480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.063581 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054390 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.060407 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.053132 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062908 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.071613 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.061864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051794
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2823247324 7.6824467661
2 0.3107895083 8.4570127189
3 0.3625488202 9.8654552413
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.823535438252676
@@ 3 2 -106.795070662376304
@@ 3 3 -106.743311350484007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6339 %
Double Excitation Contribution (+/-): 0.7362 % / 1.6299 %
||T1||/||T2|| : 6.4237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.842781 |
| 1 3 | 2 1 | 38 | | -0.328367 |
| 1 3 | 3 1 | 39 | | 0.301357 |
| 1 3 | 4 1 | 40 | | 0.223413 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.031594 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.031266 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.033701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2058 %
Double Excitation Contribution (+/-): 0.9740 % / 1.8201 %
||T1||/||T2|| : 5.8982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.876064 |
| 3 1 | 2 2 | 17 | | -0.414095 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.038007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5282 %
Double Excitation Contribution (+/-): 0.7833 % / 1.6885 %
||T1||/||T2|| : 6.2814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.287757 |
| 1 3 | 2 1 | 38 | | 0.836855 |
| 1 3 | 3 1 | 39 | | 0.303037 |
| 1 3 | 4 1 | 40 | | -0.225304 |
| 1 3 | 6 1 | 42 | | 0.203009 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.032903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.031444
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3537152802 9.6250823906
2 0.3549657166 9.6591084967
3 0.4333179751 11.7911819053
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.752144890478107
@@ 4 2 -106.750894454046843
@@ 4 3 -106.672542195589742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2263 %
Double Excitation Contribution : 6.7737 %
||T1||/||T2|| : 3.7099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.609190 |
| 2 3 | 2 1 | 29 | | -0.285131 |
| 3 2 | 1 1 | 13 | | 0.609158 |
| 3 2 | 2 1 | 14 | | -0.285115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012572 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012573 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013777 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013465 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013466 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.013778 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.010993 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.018079 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022180 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.032358 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.036327 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027682 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018715 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022162 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.014727 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.014495 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.044079 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.020908 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.026063 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.019009 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020636 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018620 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.014030 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043658 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.043629 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042080 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020592 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028174 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.031946 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015925 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011709 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013584 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.020411 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016399 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.020316 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.012936 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.012509 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010880 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.013075 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015630 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.018787 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.013391 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010880 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013075 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015629 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018785 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013390 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.030767 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.049121 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.049210 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.048051 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.014649 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.022032 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.010991 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.018079 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.044082 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.020908 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.026064 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.019009 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.020637 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.049125 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.049214 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.048052 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022180 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.032359 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.036329 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015925 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.011709 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.014648 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022032 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.018715 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022162 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.014727 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.014496 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.018621 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.014032 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.027681 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043662 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.043632 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042081 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020592 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.028175 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.031948 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.030766 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013584 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.020411 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.016399 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.020316 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.012936 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.012510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.193108
Printed all double excitations greater than 0.010411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4193 %
Double Excitation Contribution : 6.5807 %
||T1||/||T2|| : 3.7677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.611413 |
| 2 3 | 2 1 | 29 | | 0.282196 |
| 3 2 | 1 1 | 13 | | 0.611482 |
| 3 2 | 2 1 | 14 | | -0.282223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012627 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012626 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.013837 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013837 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.013835 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.013835 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.011055 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.018179 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022258 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.032453 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.036464 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.027303 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.017782 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021416 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.014498 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.014284 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.044300 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.021002 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.026174 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.019095 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.020727 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018698 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.014086 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043438 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.043697 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042284 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020745 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.028475 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.032217 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015735 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.011584 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012757 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.019242 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016115 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019849 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013168 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.012575 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010922 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.013130 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.015692 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.018860 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.013442 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010923 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.013132 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015694 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.018864 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.013445 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027303 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047879 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.049044 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.047972 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.019242 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | 0.011056 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.018178 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.044295 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.021002 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.026172 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.019093 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.020724 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.047870 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.049037 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.047969 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022257 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.032451 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.036459 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.015732 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.011584 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.019237 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.017778 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021412 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.014497 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.014283 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018695 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.014083 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.027301 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043430 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.043691 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042281 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.020744 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.028473 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.032212 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.027301 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012755 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.019238 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.016111 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019846 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.013167 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.012574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.193307
Printed all double excitations greater than 0.010261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1674 %
Double Excitation Contribution : 6.8326 %
||T1||/||T2|| : 3.6927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.289096 |
| 2 3 | 2 1 | 29 | | 0.597405 |
| 3 2 | 1 1 | 13 | | 0.289128 |
| 3 2 | 2 1 | 14 | | 0.597477 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012245 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012243 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013543 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.012984 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.012982 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013541 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.010712 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012144 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015954 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.019280 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.014904 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044445 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.048222 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019895 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031976 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033941 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.011736 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011832 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025027 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.010740 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012929 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.011128 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011080 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.019757 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.024309 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.019686 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.011217 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013881 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.017165 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010657 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.016083 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.039864 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.020115 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.025574 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.016405 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.019224 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.018312 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.022201 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044760 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.038864 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043254 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.018258 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028056 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.029709 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011262 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011807 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016735 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023155 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.027274 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.023229 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012402 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014991 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017998 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.013144 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.014355 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.025091 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.049502 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.010710 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025023 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.010738 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012929 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.011128 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011080 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023155 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.027270 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.023223 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012145 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015955 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.019279 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.010652 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.016078 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.039863 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.020113 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.025570 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.025082 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.049499 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044445 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.048220 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019892 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031971 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033937 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.011734 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011830 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.014902 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012400 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014989 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017995 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.016403 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.019221 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.018309 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.014353 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.019758 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.024305 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.019680 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.011217 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013881 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.017164 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016732 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.013142 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.022193 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044756 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.038863 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043252 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.018255 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028052 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.029705 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011260 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.193047
Printed all double excitations greater than 0.010456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3516151668 9.5679353978
2 0.3546617738 9.6508377921
3 0.4312291153 11.7343411394
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.754245003881692
@@ 4 2 -106.751198396857617
@@ 4 3 -106.674631055365424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6614 %
Double Excitation Contribution (+/-): 0.7028 % / 1.6358 %
||T1||/||T2|| : 6.4622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.612821 |
| 2 3 | 2 1 | 29 | | -0.305149 |
| 3 2 | 1 1 | 13 | | 0.612896 |
| 3 2 | 2 1 | 14 | | -0.305188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006318 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006317 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006759 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006921 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006921 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006758 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008207 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009048 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011139 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.016307 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018276 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011790 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009523 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011314 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007977 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007824 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.020364 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.022072 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010002 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010482 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012533 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.013074 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008895 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.009521 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009339 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010345 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009103 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009344 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.006591 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007043 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014796 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020891 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019101 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021560 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018864 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020952 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009968 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010344 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013472 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.014204 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015262 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016071 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007816 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008483 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006217 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008919 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006452 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008280 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008263 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.010320 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007124 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007021 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006780 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.006756 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006557 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007564 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007840 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.006700 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009423 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006226 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006721 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006558 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007565 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007840 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.006700 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009424 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006227 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006721 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.013337 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023628 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024359 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023945 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009800 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008206 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009047 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020362 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022070 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010000 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010480 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.012531 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013072 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008894 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.009519 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009338 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010344 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023626 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024356 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023942 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011137 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016305 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018274 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007814 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008481 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006217 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009798 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009521 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011312 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007977 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007823 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009102 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009343 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006590 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007042 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011789 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020889 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021557 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020948 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010342 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014202 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016069 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013335 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014794 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008918 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008278 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010318 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007020 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006756 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019099 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006450 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018862 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008262 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009967 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.013470 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007124 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015260 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.006117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5414 %
Double Excitation Contribution (+/-): 0.7342 % / 1.7244 %
||T1||/||T2|| : 6.2986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.623937 |
| 2 3 | 2 1 | 29 | | -0.289874 |
| 3 2 | 1 1 | 13 | | -0.623774 |
| 3 2 | 2 1 | 14 | | 0.289802 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006440 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006442 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006896 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006896 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006898 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006898 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008406 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.009266 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011391 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016664 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018671 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012336 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009451 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011117 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007667 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007468 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020838 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022586 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010224 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010709 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012791 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013347 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.009093 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.009735 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009542 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010568 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009290 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009535 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.006720 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007184 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015612 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021609 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.019958 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.022143 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019604 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021402 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010382 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010535 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.013868 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014405 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.015654 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016348 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007432 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008078 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009053 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006449 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007950 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008400 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010055 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007077 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006531 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006559 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006323 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006698 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007721 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008005 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.006838 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009621 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006351 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006858 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006696 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007719 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008003 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.006837 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009619 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006349 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006856 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015499 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024948 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.025140 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024622 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.007077 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010692 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008409 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009270 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020842 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022590 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010227 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010713 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.012795 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013351 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.009096 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.009738 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009544 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010571 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024953 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.025146 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024629 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011395 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016669 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018676 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007434 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008080 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007077 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010694 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009453 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011120 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007669 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007470 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009292 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.009537 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006721 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007185 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012341 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021613 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.022148 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021408 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010539 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014410 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016352 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015505 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015616 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009054 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007952 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010057 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006533 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006324 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019962 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006450 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019610 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008403 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010385 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.013872 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007078 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015658 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197526
Printed all double excitations greater than 0.006272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5228 %
Double Excitation Contribution (+/-): 0.7715 % / 1.7057 %
||T1||/||T2|| : 6.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.314811 |
| 2 3 | 2 1 | 29 | | 0.598504 |
| 3 2 | 1 1 | 13 | | 0.314585 |
| 3 2 | 2 1 | 14 | | 0.598100 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006477 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006761 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006767 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006483 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006568 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008638 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010420 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007034 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.022193 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023029 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009984 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016050 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016978 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012539 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013550 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006732 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007061 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.021841 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012846 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012054 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013140 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011816 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.011242 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006555 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007512 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008426 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009272 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007351 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008045 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.018311 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.019839 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009386 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.009998 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.012166 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.012717 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.007611 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.008185 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008610 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.009582 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.008870 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009132 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012621 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018735 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.018267 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.019403 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.015649 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020542 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.009119 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.009166 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.013620 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.014091 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014185 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.014854 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008018 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014668 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014752 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.013148 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.007268 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007465 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.006378 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008969 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.006552 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (+) 5258 | 0.006727 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | -0.007144 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014072 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021115 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012546 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013558 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006737 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007067 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014679 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.014761 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.013155 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006573 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008645 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010428 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007352 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008046 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.018326 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.019856 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009393 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010006 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.012173 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.012724 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014072 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021129 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.022211 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023050 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009990 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016058 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016986 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007043 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.007272 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007468 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.006382 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008974 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.007615 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.008189 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008614 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.009587 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.008875 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009136 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (+) 6548 | 0.006732 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | -0.007149 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012856 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013148 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.011248 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007518 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009279 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008029 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.006557 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.021852 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012623 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018746 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.019419 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020561 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.009172 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.014098 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.014861 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012062 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.018281 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011823 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.015663 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.009124 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006560 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.013629 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008433 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197507
Printed all double excitations greater than 0.006296
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.1058601706818649
Iter. 1: Coupled cluster CCSD energy : -107.0978565640898523
Iter. 2: Coupled cluster CCSD energy : -107.1004756625440848
Iter. 3: Coupled cluster CCSD energy : -107.1016497973287045
Iter. 4: Coupled cluster CCSD energy : -107.1015573659444442
Iter. 5: Coupled cluster CCSD energy : -107.1015362376012234
Iter. 6: Coupled cluster CCSD energy : -107.1015326814723210
Iter. 7: Coupled cluster CCSD energy : -107.1015267794347778
Iter. 8: Coupled cluster CCSD energy : -107.1015253186912730
Iter. 9: Coupled cluster CCSD energy : -107.1015265341739138
Iter. 10: Coupled cluster CCSD energy : -107.1015266201330434
Iter. 11: Coupled cluster CCSD energy : -107.1015267712038366
Iter. 12: Coupled cluster CCSD energy : -107.1015268242055782
Iter. 13: Coupled cluster CCSD energy : -107.1015267963946513
Iter. 14: Coupled cluster CCSD energy : -107.1015267731793159
Iter. 15: Coupled cluster CCSD energy : -107.1015267731864782
CCSD energy converged to within 0.10D-07 is -107.101526773186
Final 2-norm of the CC vector function: 9.39987361D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1058601707
Total CCSD energy: -107.1015267732
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2765924622 7.5264637572
2 0.3597144135 9.7883271123
3 0.3797380723 10.3331985850
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.824934311034696
@@ 1 2 -106.741812359662262
@@ 1 3 -106.721788700867606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5183 %
Double Excitation Contribution : 4.4817 %
||T1||/||T2|| : 4.6166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.817912 |
| 1 1 | 2 2 | 30 | | -0.330183 |
| 1 1 | 3 2 | 31 | | 0.322594 |
| 1 1 | 4 2 | 32 | | 0.229043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.046041 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.044535 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.044535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6099 %
Double Excitation Contribution : 4.3901 %
||T1||/||T2|| : 4.6667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.270300 |
| 1 1 | 2 2 | 30 | | 0.810702 |
| 1 1 | 3 2 | 31 | | 0.343011 |
| 1 1 | 4 2 | 32 | | -0.211969 |
| 1 1 | 6 2 | 34 | | 0.217002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.054257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6349 %
Double Excitation Contribution : 4.3651 %
||T1||/||T2|| : 4.6807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.585825 |
| 2 2 | 2 1 | 58 | | -0.333240 |
| 3 3 | 1 1 | 72 | | -0.585825 |
| 3 3 | 2 1 | 73 | | 0.333240 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.042002 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.042002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.195586
Printed all double excitations greater than 0.041786
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740232628 7.4565522859
2 0.3547173418 9.6523498723
3 0.3692174166 10.0469169801
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.827503510408874
@@ 1 2 -106.746809431435352
@@ 1 3 -106.732309356587876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4112 %
Double Excitation Contribution (+/-): 0.4671 % / 1.1217 %
||T1||/||T2|| : 7.8703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.819970 |
| 1 1 | 2 2 | 30 | | -0.350761 |
| 1 1 | 3 2 | 31 | | 0.323685 |
| 1 1 | 4 2 | 32 | | 0.242140 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.005617 |
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | 0.005590 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.009884 |
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | 0.005479 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008001 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | -0.006012 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.006725 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006550 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.007765 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.010393 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.009957 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009422 |
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.007268 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006001 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022270 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.012288 |
| 1 1 1 1 | 9 1 2 2 | 37 29 | (-) 695 | 0.005161 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.019430 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.013288 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.012652 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.014479 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.011794 |
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | 0.006931 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.008888 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.005460 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.007978 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | -0.006120 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.005401 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.006026 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.008101 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008067 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006275 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.005542 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.006345 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005402 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009115 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.007861 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009895 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.014914 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018724 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.015833 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.019160 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.018285 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.022604 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009321 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012241 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.015088 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.018446 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.014970 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.018393 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005532 |
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006395 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.005427 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.007765 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.006587 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.008389 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.006894 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.009271 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | 0.005533 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.005992 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.007582 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.006502 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008046 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.005913 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007866 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.005369 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.006758 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.008027 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.010151 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006973 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.008332 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.005089 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.006608 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.005275 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.005597 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006630 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005648 |
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005277 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009115 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.007861 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009895 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.014914 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018724 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.015833 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.019160 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.018285 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.022604 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009321 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012241 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.015088 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.018446 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.014970 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.018393 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005532 |
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006395 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.005427 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.007765 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.006587 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.008389 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.006894 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.009271 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | 0.005533 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.005992 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.007582 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.006502 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008046 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.005913 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007866 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.005369 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.006758 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.008027 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.010151 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006973 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.008332 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.005089 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.006608 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.005275 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.005597 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006630 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005648 |
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.005042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4699 %
Double Excitation Contribution (+/-): 0.4722 % / 1.0579 %
||T1||/||T2|| : 8.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.281080 |
| 1 1 | 2 2 | 30 | | 0.792231 |
| 1 1 | 3 2 | 31 | | 0.362565 |
| 1 1 | 4 2 | 32 | | -0.209503 |
| 1 1 | 6 2 | 34 | | 0.268349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 2 1 | 36 2 | (+) 632 | 0.005402 |
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.009469 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008152 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (+) 1037 | -0.005877 |
| 1 1 1 1 | 18 2 2 1 | 46 2 | (-) 1037 | -0.006286 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.006164 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.007535 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.009583 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.009807 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008173 |
| 1 1 1 1 | 2 16 2 1 | 30 16 | (-) 451 | -0.004986 |
| 1 1 1 1 | 2 19 2 1 | 30 19 | (-) 454 | 0.006838 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.006173 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.008831 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.006926 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005099 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.021291 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.011208 |
| 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.006067 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.017969 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.016040 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.012939 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.012924 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010003 |
| 1 1 1 1 | 20 2 2 2 | 48 30 | (-) 1158 | 0.006671 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.009885 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.005157 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.008495 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.006489 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.005905 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006238 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.005040 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.005949 |
| 1 1 1 1 | 12 6 2 2 | 40 34 | (-) 814 | 0.004984 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.006272 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.008869 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.005661 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.006820 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.006315 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.006487 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.006873 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.008014 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.005440 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.006390 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.005310 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.006284 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.008124 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.008686 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.014292 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.016132 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.016295 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.019645 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.015652 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.018864 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.010383 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.013133 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.012290 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.015551 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.015952 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.019052 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (+) 2241 | 0.005377 |
| 2 1 2 1 | 11 2 1 2 | 67 30 | (-) 2241 | 0.006145 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.006666 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.007922 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.007854 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.008593 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.007878 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.009386 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.005410 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.006296 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.007590 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007094 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.008422 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.005059 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.005549 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (+) 1745 | -0.004950 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.006122 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (+) 2114 | 0.005724 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.006876 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.008869 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.005661 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.006820 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.006315 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.006487 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.006873 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.008014 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.005440 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.006390 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.005310 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.006284 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.008124 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.008686 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.014292 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.016132 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.016295 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.019645 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.015652 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.018864 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.010383 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.013133 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.012290 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.015551 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.015952 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.019052 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (+) 3351 | 0.005377 |
| 3 1 3 1 | 11 2 1 2 | 82 30 | (-) 3351 | 0.006145 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.006666 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.007922 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.007854 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.008593 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.007878 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.009386 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.005410 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.006296 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.007590 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007094 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.008422 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.005059 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.005549 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (+) 2735 | -0.004950 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.006122 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (+) 3194 | 0.005724 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.006876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198464
Printed all double excitations greater than 0.004948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7128 %
Double Excitation Contribution (+/-): 0.4481 % / 0.8391 %
||T1||/||T2|| : 8.7571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.548230 |
| 2 2 | 2 1 | 58 | | -0.369857 |
| 3 3 | 1 1 | 72 | | 0.548230 |
| 3 3 | 2 1 | 73 | | -0.369857 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.004912 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.005080 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005923 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007245 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.004572 |
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | 0.005116 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.005660 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.004928 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.010841 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.012718 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006503 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007743 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.005743 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.006091 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007899 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008785 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005599 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005923 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005776 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007000 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.005909 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.007182 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.005742 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006387 |
| 2 1 2 1 | 1 16 1 2 | 57 44 | (-) 1640 | -0.004901 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.004912 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.005080 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005923 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007245 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.004572 |
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.005116 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.005660 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.004928 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.010841 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.012718 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.006503 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.007743 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.005743 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.006091 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007899 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.008785 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005599 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005923 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.005776 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007000 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.005909 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007182 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.005742 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006387 |
| 3 1 3 1 | 1 16 1 2 | 72 44 | (-) 2600 | -0.004901 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009566 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.014345 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.016010 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009188 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014037 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.015667 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.006873 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.008998 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005573 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009607 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009714 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.011467 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014176 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007654 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.012553 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.011464 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.012940 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012474 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006451 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007306 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.009053 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010602 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.010099 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.012012 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014176 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007654 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014362 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.009171 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.005424 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010990 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007052 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006846 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007329 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006151 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007273 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.012553 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.011464 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.009171 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.005424 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.005926 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012940 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012474 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010990 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007052 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006475 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006451 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007306 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.009053 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.010602 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006846 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007329 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.010099 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.012012 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006151 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007273 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.009566 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.014345 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.016010 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.009188 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014037 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.015667 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.006873 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.008998 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005573 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009607 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.009714 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006123 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006764 |
| 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004628 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.006764 |
| 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | 0.004628 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006123 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006764 |
| 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | 0.004628 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006764 |
| 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.004538
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3104475623 8.4477078938
2 0.3479727234 9.4688194702
3 0.3928330784 10.6895318261
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.791079210923868
@@ 2 2 -106.753554049816259
@@ 2 3 -106.708693694809298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4167 %
Double Excitation Contribution : 4.5833 %
||T1||/||T2|| : 4.5627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.822596 |
| 1 2 | 2 1 | 32 | | -0.334342 |
| 1 2 | 3 1 | 33 | | 0.310615 |
| 1 2 | 4 1 | 34 | | 0.229250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.047731 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.048234 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.057181 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | -0.045625 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.046645 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.044432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5976 %
Double Excitation Contribution : 4.4024 %
||T1||/||T2|| : 4.6599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.825260 |
| 2 1 | 2 2 | 17 | | -0.473282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.043376 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.042198 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.047805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6195 %
Double Excitation Contribution : 4.3805 %
||T1||/||T2|| : 4.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.275161 |
| 1 2 | 2 1 | 32 | | 0.812278 |
| 1 2 | 3 1 | 33 | | 0.344369 |
| 1 2 | 4 1 | 34 | | -0.214635 |
| 1 2 | 6 1 | 36 | | 0.218606 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.042455 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.051121 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.049772 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.048650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3065750730 8.3423320996
2 0.3457411082 9.4080941335
3 0.3898929963 10.6095281220
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.794951700222910
@@ 2 2 -106.755785664945449
@@ 2 3 -106.711633776925595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.3580 % / 1.1017 %
||T1||/||T2|| : 8.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.818291 |
| 1 2 | 2 1 | 32 | | -0.358555 |
| 1 2 | 3 1 | 33 | | 0.309335 |
| 1 2 | 4 1 | 34 | | 0.258476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.026936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4792 %
Double Excitation Contribution (+/-): 0.4344 % / 1.0865 %
||T1||/||T2|| : 8.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.823671 |
| 2 1 | 2 2 | 17 | | -0.493900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009205 |
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009203 |
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005497 |
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006813 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005674 |
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008143 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005786 |
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.010229 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009748 |
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.009972 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005274 |
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008867 |
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006052 |
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007130 |
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.008782 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.010652 |
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017582 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.015729 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.019916 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.016613 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.021155 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.010495 |
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.013132 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.014114 |
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.017282 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.015842 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.018863 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005587 |
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006272 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.008490 |
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009825 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015465 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.018020 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017001 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.019912 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.017714 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.021127 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.010277 |
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012953 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.014006 |
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.017200 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.015710 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.018810 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005484 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006270 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.013224 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.007219 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.011557 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007412 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007177 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.008581 |
| 2 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006939 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010143 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.006854 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.010748 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.008860 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013568 |
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008216 |
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | 0.006608 |
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005499 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.007936 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.023831 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | -0.011847 |
| 1 1 2 1 | 17 21 1 1 | 47 21 | (-) 1327 | -0.005776 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.019169 |
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.014949 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | 0.012907 |
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | -0.013879 |
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.010985 |
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | -0.006851 |
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | -0.006221 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.005689 |
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.005581 |
| 1 1 2 1 | 17 22 1 1 | 47 22 | (-) 1391 | -0.005539 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005709 |
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007115 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.009167 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.011026 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.008559 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010197 |
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.005819 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009363 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011096 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.009169 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.011063 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.011354 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.013485 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005327 |
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006972 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.009055 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.010885 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.008377 |
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.010226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.004933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5508 %
Double Excitation Contribution (+/-): 0.3621 % / 1.0871 %
||T1||/||T2|| : 8.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.318050 |
| 1 2 | 2 1 | 32 | | 0.796100 |
| 1 2 | 3 1 | 33 | | 0.350617 |
| 1 2 | 4 1 | 34 | | -0.236282 |
| 1 2 | 6 1 | 36 | | 0.242618 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.024255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024076
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3104475623 8.4477078938
2 0.3479727234 9.4688194702
3 0.3928330784 10.6895318261
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.791079210923868
@@ 3 2 -106.753554049816259
@@ 3 3 -106.708693694809284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4167 %
Double Excitation Contribution : 4.5833 %
||T1||/||T2|| : 4.5627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.822596 |
| 1 3 | 2 1 | 38 | | -0.334342 |
| 1 3 | 3 1 | 39 | | 0.310615 |
| 1 3 | 4 1 | 40 | | 0.229250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.044432 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.047731 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.048234 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.057181 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | -0.045625 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.046645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195363
Printed all double excitations greater than 0.042817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5976 %
Double Excitation Contribution : 4.4024 %
||T1||/||T2|| : 4.6599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.825260 |
| 3 1 | 2 2 | 17 | | -0.473282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.042198 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.043376 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.047805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195548
Printed all double excitations greater than 0.041964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6195 %
Double Excitation Contribution : 4.3805 %
||T1||/||T2|| : 4.6721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.275161 |
| 1 3 | 2 1 | 38 | | 0.812278 |
| 1 3 | 3 1 | 39 | | 0.344369 |
| 1 3 | 4 1 | 40 | | -0.214635 |
| 1 3 | 6 1 | 42 | | 0.218606 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.042455 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.051121 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.049772 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.048650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195570
Printed all double excitations greater than 0.041859
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3065750730 8.3423320996
2 0.3457411082 9.4080941335
3 0.3898929963 10.6095281220
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.794951700222910
@@ 3 2 -106.755785664945449
@@ 3 3 -106.711633776925609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5403 %
Double Excitation Contribution (+/-): 0.3580 % / 1.1017 %
||T1||/||T2|| : 8.2161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.818291 |
| 1 3 | 2 1 | 38 | | -0.358555 |
| 1 3 | 3 1 | 39 | | 0.309335 |
| 1 3 | 4 1 | 40 | | 0.258476 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.026936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4792 %
Double Excitation Contribution (+/-): 0.4344 % / 1.0865 %
||T1||/||T2|| : 8.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.823671 |
| 3 1 | 2 2 | 17 | | -0.493900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009203 |
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009205 |
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005499 |
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006813 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005674 |
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008143 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | -0.005786 |
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | 0.010229 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009748 |
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.009972 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | -0.005274 |
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | 0.008867 |
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | 0.006052 |
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.007130 |
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009825 |
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.018020 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.019912 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.021127 |
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012953 |
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.017200 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.018810 |
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006270 |
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.008782 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.010652 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017582 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.015729 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.019916 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.016613 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.021155 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.010495 |
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.013132 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.014114 |
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.017282 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.015842 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.018863 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005587 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006272 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.013224 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | 0.007219 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.011557 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.007412 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | -0.007177 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | 0.008581 |
| 3 1 1 1 | 12 23 1 1 | 12 23 | (-) 1420 | 0.006939 |
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.005819 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011096 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.011063 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.013485 |
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006972 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010885 |
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.010226 |
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008216 |
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | 0.006608 |
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005497 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.007936 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.023831 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | -0.011847 |
| 1 1 3 1 | 11 21 1 1 | 47 21 | (-) 1327 | -0.005776 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.019169 |
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.014949 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | 0.012907 |
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | -0.013879 |
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.010985 |
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | -0.006851 |
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | -0.006221 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.005689 |
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.005581 |
| 1 1 3 1 | 11 22 1 1 | 47 22 | (-) 1391 | -0.005539 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010143 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.006854 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.010748 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.008860 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.013568 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005709 |
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007115 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.009167 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.011026 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.008559 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.010197 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009363 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.009169 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.011354 |
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005327 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.009055 |
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.008377 |
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.008490 |
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015465 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.017001 |
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.017714 |
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.010277 |
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.014006 |
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.015710 |
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.004933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5508 %
Double Excitation Contribution (+/-): 0.3621 % / 1.0871 %
||T1||/||T2|| : 8.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.318050 |
| 1 3 | 2 1 | 38 | | 0.796100 |
| 1 3 | 3 1 | 39 | | 0.350617 |
| 1 3 | 4 1 | 40 | | -0.236282 |
| 1 3 | 6 1 | 42 | | 0.242618 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.024255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024076
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3797372479 10.3331761524
2 0.3811714948 10.3722039945
3 0.4622077204 12.5773118657
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.721789525251268
@@ 4 2 -106.720355278400902
@@ 4 3 -106.639319052747226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4774 %
Double Excitation Contribution : 4.5226 %
||T1||/||T2|| : 4.5947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.585337 |
| 2 3 | 2 1 | 29 | | -0.332971 |
| 3 2 | 1 1 | 13 | | 0.585337 |
| 3 2 | 2 1 | 14 | | -0.332971 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013145 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013145 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014450 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014322 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014322 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014450 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.009298 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019838 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.030419 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033591 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009029 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016051 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.019349 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.023115 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010251 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.018171 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017592 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.026895 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.013378 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.018832 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.015080 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015395 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.013668 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.010444 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.027155 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.028793 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030415 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016321 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.023416 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026092 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.013453 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010838 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011690 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017746 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.015847 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019520 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014587 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013369 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009011 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.010723 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013026 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015667 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011025 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009011 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010723 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013026 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015667 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011025 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.018516 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032593 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.035098 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038017 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012489 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020193 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.009298 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.026895 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.013378 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.018832 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.015080 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.015395 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032593 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.035098 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038017 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019838 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.030419 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.033591 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009029 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.013453 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010838 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.012489 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020193 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.019349 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.023115 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010251 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018171 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.017592 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.013668 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.010444 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016051 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.027155 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.028793 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.030415 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016321 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.023416 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.026092 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.018516 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.011690 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017746 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.015847 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.019520 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.014587 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.013369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.008507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6927 %
Double Excitation Contribution : 4.3073 %
||T1||/||T2|| : 4.7134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.587487 |
| 2 3 | 2 1 | 29 | | 0.330978 |
| 3 2 | 1 1 | 13 | | 0.587486 |
| 3 2 | 2 1 | 14 | | -0.330977 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013202 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013202 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014529 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014529 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.008368 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008368 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014529 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008368 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014529 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.008368 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.009345 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019806 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.030325 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.033576 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009016 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.015863 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018016 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021990 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009983 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.017724 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.017245 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.027018 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.013415 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.018904 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.015138 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.015460 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.013716 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.010487 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026961 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.028727 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030397 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016370 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.023531 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.026246 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.013410 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010795 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.011219 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017036 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.015495 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.019076 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.014584 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.013426 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.008972 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.010743 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013033 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.015716 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011051 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008972 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.010743 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013033 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015716 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011051 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.015863 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031117 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.034616 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.037587 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.008400 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.017036 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.009345 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.027018 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013415 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.018904 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.015138 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.015460 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.031117 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.034616 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.037587 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019806 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.030325 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.033576 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.009016 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.013410 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.010795 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.017036 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018016 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021990 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009983 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.017724 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.017245 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.013716 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.010487 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.015863 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.008400 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.026961 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.028727 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.030397 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.016370 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.023531 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.026246 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.015863 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011219 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.017036 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.015495 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019076 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.014584 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.013426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.008302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5470 %
Double Excitation Contribution : 4.4530 %
||T1||/||T2|| : 4.6321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.352097 |
| 2 3 | 2 1 | 29 | | 0.568099 |
| 3 2 | 1 1 | 13 | | 0.352095 |
| 3 2 | 2 1 | 14 | | 0.568095 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012748 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012748 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008555 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.008677 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014101 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.013871 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.008678 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.013871 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008555 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014101 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012692 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.017692 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.021384 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.009525 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.032771 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.038562 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.018271 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.030459 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.031577 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008578 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.013035 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.013403 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.010135 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.017681 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011327 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010856 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.010011 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013224 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.017849 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.016116 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.010453 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.013136 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016814 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.008471 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.024653 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.013262 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.018502 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.012818 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.014390 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.013715 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.011702 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.029324 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.026325 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.031834 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014707 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.024017 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.024258 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012708 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.012328 |
| 3 1 2 1 | 13 5 1 2 | 25 33 | 5465 | 0.008882 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.009819 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.009819 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.011097 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017296 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.021710 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.021393 |
| 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | -0.008702 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.010171 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.012713 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015003 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.010989 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.010851 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.014892 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033903 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.017681 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011327 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010856 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.010011 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017296 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.021710 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.021393 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012692 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.017692 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.021384 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.008471 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.024653 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.013262 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.018502 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.014892 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033903 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.032772 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.038562 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.018271 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.030460 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.031577 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008578 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.013035 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.013404 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.009525 |
| 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | -0.008702 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.010171 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.012713 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015003 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.012818 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.014390 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.013715 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.010851 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.010135 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013224 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.017849 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.016116 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.010453 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.013136 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016815 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011097 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.010989 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.011702 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.029324 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.026325 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.031835 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014707 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.024018 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.024258 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012708 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.012328 |
| 2 2 3 2 | 13 7 1 1 | 40 63 | 6740 | 0.008882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.008441
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758986316 10.2287220897
2 0.3806343459 10.3575874300
3 0.4596576783 12.5079216901
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.725628141540682
@@ 4 2 -106.720892427278287
@@ 4 3 -106.641869094855807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6278 %
Double Excitation Contribution (+/-): 0.3162 % / 1.0560 %
||T1||/||T2|| : 8.4780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.578260 |
| 2 3 | 2 1 | 29 | | -0.354144 |
| 3 2 | 1 1 | 13 | | 0.578249 |
| 3 2 | 2 1 | 14 | | -0.354145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006484 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006484 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007031 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007141 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007142 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007032 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009758 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014992 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016587 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006164 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009591 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011620 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005411 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.009581 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009402 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.011393 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013321 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.005897 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.006624 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.008169 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.009331 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006043 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007440 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006227 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007611 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006002 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006769 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.005177 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007381 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012315 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.010791 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.013768 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011454 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014656 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006785 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008005 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.009349 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.011497 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010644 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012851 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006121 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007260 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005126 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005817 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007169 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.004708 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007531 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006195 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009569 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006192 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007598 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.005817 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007092 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005292 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005219 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006423 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007735 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005448 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005292 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005219 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006423 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007735 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005448 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.007718 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015199 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016966 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018482 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008877 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011394 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013321 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.005897 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006624 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008170 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009331 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006043 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007440 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006228 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007611 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015199 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016967 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018483 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009758 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014993 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016587 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006121 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007260 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005126 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005817 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008877 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009591 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011620 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005411 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009582 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009402 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006003 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006769 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.005177 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006164 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012316 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.013769 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014657 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008005 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011497 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012852 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007718 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007381 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007168 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007531 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009569 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007598 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007092 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.010792 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.004708 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011455 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006195 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006785 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009350 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006191 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010645 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.004686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5523 %
Double Excitation Contribution (+/-): 0.3307 % / 1.1170 %
||T1||/||T2|| : 8.2507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.594348 |
| 2 3 | 2 1 | 29 | | -0.337917 |
| 3 2 | 1 1 | 13 | | -0.594346 |
| 3 2 | 2 1 | 14 | | 0.337916 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006688 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006688 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007264 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007264 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007264 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007264 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010078 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015479 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.017102 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.006445 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009739 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011598 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005232 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009293 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009034 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011683 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013672 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006047 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.006793 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008366 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009566 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006216 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007654 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006399 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007818 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006153 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006940 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.005305 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007934 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012799 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011432 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.014239 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012100 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015086 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007191 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008224 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.009812 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.011752 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011113 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013152 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.005737 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.006852 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.004843 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005519 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007119 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007266 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006337 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009304 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006276 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007179 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.005732 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.006626 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005443 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005369 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006612 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007950 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005592 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005443 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005369 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006612 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007950 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005592 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.009300 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016436 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017758 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019261 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006164 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009993 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011683 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013672 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006047 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.006793 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008366 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009566 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006216 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007654 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006399 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007818 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016436 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017758 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019261 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010078 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015479 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017102 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005737 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006852 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.004843 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005519 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006164 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009993 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.009739 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011598 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005232 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009293 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009034 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006153 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006940 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.005305 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006445 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012799 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.014239 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015086 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008224 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.011752 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013152 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009300 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007934 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007119 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.007266 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009304 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007179 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.006626 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011432 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012100 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006337 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007191 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.009812 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006276 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011113 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.005732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.004813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5578 %
Double Excitation Contribution (+/-): 0.3527 % / 1.0895 %
||T1||/||T2|| : 8.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.382657 |
| 2 3 | 2 1 | 29 | | 0.556836 |
| 3 2 | 1 1 | 13 | | 0.382649 |
| 3 2 | 2 1 | 14 | | 0.556828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006231 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006231 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006736 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.006915 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.006915 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006737 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006875 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.009711 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011570 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.016026 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.017850 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008950 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014770 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.015477 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005651 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | (-) 5450 | -0.005152 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.008255 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.009507 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005334 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006140 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.004854 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005817 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.005403 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012932 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009040 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.008569 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.009692 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009365 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009480 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.004932 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005671 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005937 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007296 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007613 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009112 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.010347 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012159 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.005617 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006498 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007973 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009098 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.004987 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006301 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.005707 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007071 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005932 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006740 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.007844 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010934 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.010745 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012844 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009075 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014352 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.006177 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007175 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.009304 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.011543 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.009712 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.011857 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | (-) 5461 | -0.004805 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005322 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005322 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005149 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010887 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.011779 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.012197 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.004992 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | -0.005043 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006187 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007354 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | 0.005375 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | (-) 5258 | -0.005337 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008941 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013835 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.008255 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.009507 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005334 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006140 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.004854 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005817 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.005403 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010888 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.011779 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012197 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006875 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.009711 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011570 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.010347 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.012159 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.005617 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006498 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007973 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009098 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.008941 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013835 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.016026 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.017850 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008950 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014771 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.015478 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005651 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.004992 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | -0.005043 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006187 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007354 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.004987 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006302 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005707 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007071 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005932 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006740 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | (-) 6548 | -0.005337 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | (-) 6755 | -0.005152 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009040 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.009692 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009480 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005671 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007296 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009112 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005150 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | 0.005375 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012933 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007844 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010934 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.012845 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014353 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007176 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.011543 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.011857 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.008569 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.010745 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009365 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009075 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | (-) 6736 | -0.004806 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.004932 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006177 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005937 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.009304 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007613 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.009712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.004804
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.1015267731864782
Iter. 1: Coupled cluster CC3 energy : -107.1095627783789439
Iter. 2: Coupled cluster CC3 energy : -107.1091200703684478
Iter. 3: Coupled cluster CC3 energy : -107.1092128010605506
Iter. 4: Coupled cluster CC3 energy : -107.1092566498556806
Iter. 5: Coupled cluster CC3 energy : -107.1092590807336080
Iter. 6: Coupled cluster CC3 energy : -107.1092554725332775
Iter. 7: Coupled cluster CC3 energy : -107.1092559651300320
Iter. 8: Coupled cluster CC3 energy : -107.1092562967442490
Iter. 9: Coupled cluster CC3 energy : -107.1092561488720349
Iter. 10: Coupled cluster CC3 energy : -107.1092561981440241
Iter. 11: Coupled cluster CC3 energy : -107.1092561942919730
CC3 energy converged to within 0.10D-07 is -107.109256194292
Final 2-norm of the CC vector function: 6.69719797D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1015267732
Total CC3 energy: -107.1092561943
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.379738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739904433 7.4556592219
2 0.3580220988 9.7422768870
3 0.3800325023 10.3412104337
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.835265751015157
@@ 1 2 -106.751234095458685
@@ 1 3 -106.729223691942366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8713 %
Double Excitation Contribution : 8.1287 %
||T1||/||T2|| : 3.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.803436 |
| 1 1 | 2 2 | 30 | | -0.318261 |
| 1 1 | 3 2 | 31 | | 0.322043 |
| 1 1 | 4 2 | 32 | | 0.220702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.071852 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064605 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060856 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067912 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064605 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060856 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191699
Printed all double excitations greater than 0.057022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2516 %
Double Excitation Contribution : 7.7484 %
||T1||/||T2|| : 3.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.254404 |
| 1 1 | 2 2 | 30 | | 0.799357 |
| 1 1 | 3 2 | 31 | | 0.336990 |
| 1 1 | 4 2 | 32 | | -0.213337 |
| 1 1 | 6 2 | 34 | | 0.211794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.081685 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057795 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062395 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058353 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057795 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062395 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1604 %
Double Excitation Contribution : 6.8396 %
||T1||/||T2|| : 3.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.577041 |
| 2 2 | 2 1 | 58 | | -0.330479 |
| 3 3 | 1 1 | 72 | | -0.577041 |
| 3 3 | 2 1 | 73 | | 0.330479 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.060479 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053192 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.060479 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052305
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= 0.380033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273991 7.455678
2 0.358023 9.742300
3 0.380033 10.341228
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.729223058898825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8713 %
Double Excitation Contribution : 8.1287 %
||T1||/||T2|| : 3.3619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.803436 |
| 1 1 | 2 2 | 30 | | -0.318260 |
| 1 1 | 3 2 | 31 | | 0.322043 |
| 1 1 | 4 2 | 32 | | 0.220702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.071852 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064605 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060856 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067912 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064605 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060856 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.191699
Printed all double excitations greater than 0.057022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2516 %
Double Excitation Contribution : 7.7484 %
||T1||/||T2|| : 3.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.254404 |
| 1 1 | 2 2 | 30 | | 0.799357 |
| 1 1 | 3 2 | 31 | | 0.336990 |
| 1 1 | 4 2 | 32 | | -0.213337 |
| 1 1 | 6 2 | 34 | | 0.211794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.081685 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057795 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062395 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058353 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057795 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062395 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1604 %
Double Excitation Contribution : 6.8396 %
||T1||/||T2|| : 3.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.577041 |
| 2 2 | 2 1 | 58 | | -0.330479 |
| 3 3 | 1 1 | 72 | | -0.577041 |
| 3 3 | 2 1 | 73 | | 0.330479 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.060479 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.053192 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.060479 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | 0.053192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052305
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= 0.358023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274013 7.456286
2 0.358033 9.742582
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.751222878338226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9315 %
Double Excitation Contribution : 8.0685 %
||T1||/||T2|| : 3.3755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.803665 |
| 1 1 | 2 2 | 30 | | -0.318488 |
| 1 1 | 3 2 | 31 | | 0.322083 |
| 1 1 | 4 2 | 32 | | 0.220808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.071460 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.064142 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.060513 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.067597 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.064142 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.060513 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.067597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.191762
Printed all double excitations greater than 0.056810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3046 %
Double Excitation Contribution : 7.6954 %
||T1||/||T2|| : 3.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.254646 |
| 1 1 | 2 2 | 30 | | 0.799558 |
| 1 1 | 3 2 | 31 | | 0.337100 |
| 1 1 | 4 2 | 32 | | -0.213354 |
| 1 1 | 6 2 | 34 | | 0.211824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.081296 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.057404 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | -0.062075 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.058097 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.057404 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | -0.062075 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.058097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192151
Printed all double excitations greater than 0.055481
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274103 7.458725
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.835153099130068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1456 %
Double Excitation Contribution : 7.8544 %
||T1||/||T2|| : 3.4251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.804497 |
| 1 1 | 2 2 | 30 | | -0.319010 |
| 1 1 | 3 2 | 31 | | 0.322294 |
| 1 1 | 4 2 | 32 | | 0.221382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070057 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062488 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.059284 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.066460 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062488 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.059284 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.066460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.191985
Printed all double excitations greater than 0.056052
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.369217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2721214859 7.4048023049
2 0.3539746680 9.6321406903
3 0.3708860120 10.0923217696
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.837134708380333
@@ 1 2 -106.755281526338351
@@ 1 3 -106.738370182328850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8778 %
Double Excitation Contribution (+/-): 1.0469 % / 2.0753 %
||T1||/||T2|| : 5.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.816337 |
| 1 1 | 2 2 | 30 | | -0.340411 |
| 1 1 | 3 2 | 31 | | 0.326618 |
| 1 1 | 4 2 | 32 | | 0.236146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007429 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011065 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008747 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008471 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009790 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012303 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010773 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009745 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011301 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035248 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.017195 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024508 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015079 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014316 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015914 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012204 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013356 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007474 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009647 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.013006 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010300 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009297 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009648 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016538 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018925 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028772 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033204 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.027178 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030828 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029820 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034708 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011808 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015095 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019219 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022887 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016554 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020070 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007508 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.010066 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.013025 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010687 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012635 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010723 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013501 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007302 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008994 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008537 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007399 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011332 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013680 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009389 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011030 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012908 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015287 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.009005 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010476 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007177 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008531 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008063 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009266 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009648 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016538 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018925 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028772 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033204 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.027178 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030828 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029820 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034708 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011808 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015095 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019219 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022887 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016554 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020070 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007508 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.010066 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.013025 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010687 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012635 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010723 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013501 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007302 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008994 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008537 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007399 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011332 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013680 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009389 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011030 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012908 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015287 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.009005 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010476 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007177 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008531 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008063 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.007068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0910 %
Double Excitation Contribution (+/-): 1.0147 % / 1.8944 %
||T1||/||T2|| : 5.7772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.268256 |
| 1 1 | 2 2 | 30 | | 0.795854 |
| 1 1 | 3 2 | 31 | | 0.356784 |
| 1 1 | 4 2 | 32 | | -0.216129 |
| 1 1 | 6 2 | 34 | | 0.261636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010676 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008882 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007960 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009419 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.011390 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010646 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008482 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.012012 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.013856 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008496 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.032768 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015588 |
| 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.007721 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022472 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.018581 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.014812 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.014156 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010251 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.015217 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006967 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010445 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.007311 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009204 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.007049 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.009417 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007006 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010789 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011947 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010635 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010412 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011043 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012182 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.007766 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.016103 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.016469 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.026574 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.028467 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.027165 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.031008 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.025122 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.028833 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.013236 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.016381 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015306 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.018973 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.017997 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.021203 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007441 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007877 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012319 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013593 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012933 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013415 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012391 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.014001 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007793 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009169 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007796 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009134 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007733 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007842 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (+) 1802 | 0.006962 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008194 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.008466 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.007322 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.009417 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007006 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010789 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011947 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010635 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010412 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011043 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012182 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.007766 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.016103 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.016469 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.026574 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.028467 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.027165 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.031008 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.025122 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.028833 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.013236 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.016381 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015306 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.018973 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.017997 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.021203 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007441 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007877 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012319 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013593 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012933 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013415 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012391 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.014001 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007793 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009169 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007796 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009134 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007733 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007842 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (+) 2807 | 0.006962 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008194 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.008466 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.007322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.006822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8595 %
Double Excitation Contribution (+/-): 0.8656 % / 1.2748 %
||T1||/||T2|| : 6.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.550920 |
| 2 2 | 2 1 | 58 | | -0.367496 |
| 3 3 | 1 1 | 72 | | 0.550920 |
| 3 3 | 2 1 | 73 | | -0.367496 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005945 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006178 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006826 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007841 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.005998 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.009918 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007528 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.018096 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.019980 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.010179 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.011286 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008219 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008373 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010170 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011015 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006911 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007154 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006933 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008210 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007016 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008406 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006348 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006940 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005945 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006178 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006826 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007841 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.005998 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.009918 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007528 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.018096 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.019980 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.010179 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.011286 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008219 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008373 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010170 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011015 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006911 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007154 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006933 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008210 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007016 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008406 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.006348 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006940 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014154 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019967 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021363 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010652 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016167 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017015 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009230 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011533 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006308 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.010919 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010366 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.020917 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024104 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012474 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019563 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017320 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019305 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.017966 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007943 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008870 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011001 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012686 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011188 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013281 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024104 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012474 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022555 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013248 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007865 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015213 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009688 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008016 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008646 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006533 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007882 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.019563 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.017320 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013248 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007865 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007640 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019305 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017966 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015213 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009688 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007852 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007943 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008870 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011001 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012686 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008016 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008646 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011188 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013281 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006533 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007882 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014154 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019967 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021363 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010652 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016167 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017015 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009230 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011533 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006308 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.010919 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010366 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006514 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007202 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007202 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006514 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007202 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.005852
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= 0.370886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272140 7.405313
2 0.353992 9.632617
3 0.370898 10.092653
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.738358000829422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8778 %
Double Excitation Contribution (+/-): 1.0469 % / 2.0753 %
||T1||/||T2|| : 5.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.816334 |
| 1 1 | 2 2 | 30 | | -0.340420 |
| 1 1 | 3 2 | 31 | | 0.326614 |
| 1 1 | 4 2 | 32 | | 0.236149 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007429 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011064 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008747 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008471 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009790 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012303 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010773 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009745 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011301 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035248 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.017195 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024508 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015079 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014316 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015914 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012204 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013356 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007475 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009648 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.013005 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010300 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009297 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009648 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016538 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018925 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028772 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033203 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.027178 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030827 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029820 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034708 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011808 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015095 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019219 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022887 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016554 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020070 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007509 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.010066 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.013025 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010687 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012635 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010723 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013502 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007302 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008994 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008537 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007399 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011332 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013679 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009389 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.011030 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012908 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015287 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.009005 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010476 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007177 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008531 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008064 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009266 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009648 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016538 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018925 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028772 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033203 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.027178 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030827 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029820 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034708 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011808 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015095 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019219 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022887 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016554 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020070 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007509 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.010066 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.013025 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010687 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012635 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010723 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013502 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007302 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008994 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008537 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007399 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011332 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013679 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009389 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.011030 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012908 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015287 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.009005 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010476 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007177 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008531 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008064 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.007068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0910 %
Double Excitation Contribution (+/-): 1.0147 % / 1.8944 %
||T1||/||T2|| : 5.7772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.268265 |
| 1 1 | 2 2 | 30 | | 0.795846 |
| 1 1 | 3 2 | 31 | | 0.356788 |
| 1 1 | 4 2 | 32 | | -0.216124 |
| 1 1 | 6 2 | 34 | | 0.261635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010676 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008882 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007960 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009419 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.011390 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010646 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008482 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.012012 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.013857 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008497 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.032768 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015587 |
| 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.007721 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022472 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.018581 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.014812 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.014156 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010251 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.015217 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006967 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010445 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.007311 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009204 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.007049 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.009417 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007006 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010789 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011947 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010635 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010412 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011043 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012182 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.007766 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.016103 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.016468 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.026574 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.028467 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.027165 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.031008 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.025122 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.028833 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.013236 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.016381 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015306 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.018973 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.017997 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.021203 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007441 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007877 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012319 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013593 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012934 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013415 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012392 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.014001 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007793 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009169 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007796 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009134 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007733 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007842 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (+) 1802 | 0.006962 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008194 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.008466 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.007322 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.009417 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007006 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010789 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011947 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010635 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010412 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011043 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012182 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.007766 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.016103 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.016468 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.026574 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.028467 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.027165 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.031008 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.025122 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.028833 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.013236 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.016381 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015306 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.018973 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.017997 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.021203 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007441 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007877 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012319 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013593 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012934 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013415 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012392 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.014001 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007793 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009169 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007796 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009134 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007733 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007842 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (+) 2807 | 0.006962 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008194 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.008466 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.007322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.006822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8595 %
Double Excitation Contribution (+/-): 0.8656 % / 1.2748 %
||T1||/||T2|| : 6.7616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.550918 |
| 2 2 | 2 1 | 58 | | -0.367494 |
| 3 3 | 1 1 | 72 | | 0.550918 |
| 3 3 | 2 1 | 73 | | -0.367494 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005945 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | -0.006178 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006826 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007841 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | 0.005997 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.009919 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007529 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.018096 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.019980 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.010179 |
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.011287 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.008219 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.008373 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010170 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011015 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006911 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.007154 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006933 |
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008210 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.007016 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.008406 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006348 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.006940 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005945 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.006178 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006826 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007841 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | 0.005997 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.009919 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007529 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.018096 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.019980 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.010179 |
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.011287 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.008219 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008373 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010170 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011015 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006911 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.007154 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006933 |
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008210 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007016 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.008406 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.006348 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.006940 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014154 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019967 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021363 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010652 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.016166 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.017015 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009230 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.011533 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006308 |
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.010919 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010366 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.020917 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024104 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012474 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019563 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017320 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.019305 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.017966 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007943 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008870 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.011000 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012686 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011188 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013281 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024104 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012474 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022555 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013248 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007865 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.015213 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.009688 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.008016 |
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008646 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006533 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007882 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.019563 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.017320 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013248 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007865 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007640 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.019305 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017966 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.015213 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009688 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007852 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007943 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008870 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.011000 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012686 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.008016 |
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.008646 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011188 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013281 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.006533 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.007882 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014154 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019967 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.021363 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010652 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.016166 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.017015 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009230 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.011533 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006308 |
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.010919 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010366 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006514 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007202 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007202 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006514 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007202 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.005852
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= 0.353992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272132 7.405091
2 0.353975 9.632146
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.755281338388343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8965 %
Double Excitation Contribution (+/-): 1.0393 % / 2.0642 %
||T1||/||T2|| : 5.5876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.816387 |
| 1 1 | 2 2 | 30 | | -0.340551 |
| 1 1 | 3 2 | 31 | | 0.326593 |
| 1 1 | 4 2 | 32 | | 0.236182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007416 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011062 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008744 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.007057 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008456 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009777 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012293 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010773 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009748 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011232 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035109 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.017149 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024473 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015069 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014307 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015908 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012207 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013313 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007459 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009639 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012953 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010284 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009266 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009646 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.016422 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018809 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.028604 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.033035 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.027052 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030703 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029706 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034593 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011791 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.015077 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019194 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022860 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016552 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020068 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007469 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.010013 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.012969 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010646 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012596 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010687 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013465 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007295 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008988 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008540 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007357 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.011272 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013617 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009346 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.010985 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012863 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015242 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.008992 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010462 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007176 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008498 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.008042 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009246 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009646 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.016422 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018809 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.028604 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.033035 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.027052 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030703 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029706 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034593 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011791 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.015077 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019194 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022860 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016552 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020068 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007469 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.010013 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.012969 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010646 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012596 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010687 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013465 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007295 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008988 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008540 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007357 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.011272 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013617 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009346 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.010985 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012863 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015242 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.008992 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010462 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007176 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008498 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.008042 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.007047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1070 %
Double Excitation Contribution (+/-): 1.0079 % / 1.8850 %
||T1||/||T2|| : 5.7937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.268433 |
| 1 1 | 2 2 | 30 | | 0.795874 |
| 1 1 | 3 2 | 31 | | 0.356849 |
| 1 1 | 4 2 | 32 | | -0.216100 |
| 1 1 | 6 2 | 34 | | 0.261621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 2 2 1 | 41 2 | (+) 822 | -0.010675 |
| 1 1 1 1 | 16 2 2 1 | 44 2 | (-) 948 | 0.008879 |
| 1 1 1 1 | 2 4 2 1 | 30 4 | (-) 439 | 0.007947 |
| 1 1 1 1 | 2 6 2 1 | 30 6 | (-) 441 | -0.009407 |
| 1 1 1 1 | 2 8 2 1 | 30 8 | (-) 443 | 0.011381 |
| 1 1 1 1 | 2 13 2 1 | 30 13 | (-) 448 | -0.010645 |
| 1 1 1 1 | 2 15 2 1 | 30 15 | (-) 450 | 0.008484 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.011935 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.013803 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.008488 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.032656 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | 0.015551 |
| 1 1 1 1 | 9 2 2 2 | 37 30 | (-) 696 | 0.007710 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.022442 |
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.018565 |
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | -0.014802 |
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | 0.014152 |
| 1 1 1 1 | 16 2 2 2 | 44 30 | (-) 976 | 0.010254 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.015162 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.006950 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010432 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.007306 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.009173 |
| 1 1 1 1 | 13 6 2 2 | 41 34 | (-) 854 | 0.007043 |
| 2 1 2 1 | 10 2 1 1 | 66 2 | (-) 2147 | 0.009415 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006963 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010730 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011887 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.010589 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.010370 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.011005 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.012144 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.007760 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.016000 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | -0.016375 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.026430 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.028330 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.027052 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.030896 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.025032 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.028741 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (+) 1983 | -0.013219 |
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.016361 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.015290 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.018954 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.017993 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.021197 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.007397 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007835 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.012258 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013532 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.012883 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.013368 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012351 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.013960 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.007785 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.009160 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.007795 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.009133 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007704 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | 0.007816 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (+) 1802 | 0.006940 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | 0.008173 |
| 2 1 2 1 | 3 6 1 2 | 59 34 | (-) 1745 | -0.008447 |
| 2 1 2 1 | 9 6 1 2 | 65 34 | (-) 2114 | 0.007319 |
| 3 1 3 1 | 10 2 1 1 | 81 2 | (-) 3242 | 0.009415 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006963 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010730 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011887 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.010589 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.010370 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.011005 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.012144 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.007760 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.016000 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | -0.016375 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.026430 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.028330 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.027052 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.030896 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.025032 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.028741 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (+) 3033 | -0.013219 |
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.016361 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.015290 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.018954 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.017993 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.021197 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.007397 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007835 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.012258 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013532 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.012883 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.013368 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012351 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.013960 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.007785 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.009160 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.007795 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.009133 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007704 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | 0.007816 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (+) 2807 | 0.006940 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | 0.008173 |
| 3 1 3 1 | 3 6 1 2 | 74 34 | (-) 2735 | -0.008447 |
| 3 1 3 1 | 9 6 1 2 | 80 34 | (-) 3194 | 0.007319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197086
Printed all double excitations greater than 0.006803
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272191 7.406690
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.837065343403381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9898 %
Double Excitation Contribution (+/-): 1.0009 % / 2.0093 %
||T1||/||T2|| : 5.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.816681 |
| 1 1 | 2 2 | 30 | | -0.340861 |
| 1 1 | 3 2 | 31 | | 0.326646 |
| 1 1 | 4 2 | 32 | | 0.236485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.007360 |
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.011051 |
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.008727 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.007051 |
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.008385 |
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.009709 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.012238 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.010766 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.009757 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.010892 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.034421 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | 0.016942 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.024293 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.015015 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.014265 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.015888 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.012219 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.013081 |
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007367 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.009581 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.012700 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | 0.010209 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.006997 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.009126 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009633 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.015833 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.018243 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.027750 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.032211 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.026422 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.030092 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.029120 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.034021 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.011701 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.014983 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.019048 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.022715 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.016526 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.020047 |
| 2 1 2 1 | 1 2 1 2 | 57 30 | (-) 1626 | 0.007265 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | -0.009719 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | -0.012675 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | 0.010421 |
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | 0.012382 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | 0.010488 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | 0.013268 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | 0.007248 |
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | 0.008941 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | -0.007004 |
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | -0.008534 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.007146 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.010955 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.013310 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | -0.009123 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | -0.010766 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | -0.012636 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | -0.015023 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | -0.008926 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | -0.010397 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.007172 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008329 |
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.007929 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.009138 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009633 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.015833 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.018243 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.027750 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.032211 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.026422 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.030092 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.029120 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.034021 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.011701 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.014983 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.019048 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.022715 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.016526 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.020047 |
| 3 1 3 1 | 1 2 1 2 | 72 30 | (-) 2586 | 0.007265 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | -0.009719 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | -0.012675 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | 0.010421 |
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | 0.012382 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | 0.010488 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | 0.013268 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | 0.007248 |
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | 0.008941 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | -0.007004 |
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | -0.008534 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.007146 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.010955 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.013310 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | -0.009123 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | -0.010766 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | -0.012636 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | -0.015023 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | -0.008926 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | -0.010397 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.007172 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008329 |
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.007929 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.009138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.006940
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.392833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098225416 8.4307002166
2 0.3465240886 9.4294001125
3 0.3931048500 10.6969271088
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.799433652682865
@@ 2 2 -106.762732105708437
@@ 2 3 -106.716151344266791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4263 %
Double Excitation Contribution : 7.5737 %
||T1||/||T2|| : 3.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.808745 |
| 1 2 | 2 1 | 32 | | -0.327374 |
| 1 2 | 3 1 | 33 | | 0.309097 |
| 1 2 | 4 1 | 34 | | 0.226239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069994 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066664 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075603 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060637 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057014 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.057656 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2809 %
Double Excitation Contribution : 7.7191 %
||T1||/||T2|| : 3.4576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.811128 |
| 2 1 | 2 2 | 17 | | -0.465456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064244 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.063478 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064828 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062444 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.062411 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063721 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8813 %
Double Excitation Contribution : 7.1187 %
||T1||/||T2|| : 3.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.267521 |
| 1 2 | 2 1 | 32 | | 0.800634 |
| 1 2 | 3 1 | 33 | | 0.339385 |
| 1 2 | 4 1 | 34 | | -0.215819 |
| 1 2 | 6 1 | 36 | | 0.214958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.062676 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062025 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.069500 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.065304 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054258 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.058867 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053362
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= 0.393105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309823 8.430713
2 0.346525 9.429416
3 0.393105 10.696944
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.716150736684938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4263 %
Double Excitation Contribution : 7.5737 %
||T1||/||T2|| : 3.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.808745 |
| 1 2 | 2 1 | 32 | | -0.327374 |
| 1 2 | 3 1 | 33 | | 0.309097 |
| 1 2 | 4 1 | 34 | | 0.226239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069994 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066664 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075603 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.060637 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.057014 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.057656 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2809 %
Double Excitation Contribution : 7.7191 %
||T1||/||T2|| : 3.4576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.811128 |
| 2 1 | 2 2 | 17 | | -0.465456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064244 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.063478 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064828 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062444 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.062411 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063721 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8813 %
Double Excitation Contribution : 7.1187 %
||T1||/||T2|| : 3.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.267521 |
| 1 2 | 2 1 | 32 | | 0.800634 |
| 1 2 | 3 1 | 33 | | 0.339385 |
| 1 2 | 4 1 | 34 | | -0.215819 |
| 1 2 | 6 1 | 36 | | 0.214958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.062676 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062025 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.069500 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.065304 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054258 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.058867 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | 2741 | -0.054016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053362
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= 0.346525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309821 8.430650
2 0.346549 9.430077
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.762707240272817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5204 %
Double Excitation Contribution : 7.4796 %
||T1||/||T2|| : 3.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.809185 |
| 1 2 | 2 1 | 32 | | -0.327525 |
| 1 2 | 3 1 | 33 | | 0.309235 |
| 1 2 | 4 1 | 34 | | 0.226311 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.069319 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066142 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.075142 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.059873 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.056433 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.056963 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.063303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3890 %
Double Excitation Contribution : 7.6110 %
||T1||/||T2|| : 3.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.811704 |
| 2 1 | 2 2 | 17 | | -0.465597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.063389 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.062818 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.064242 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061559 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.061737 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.063125 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.072205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055176
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309820 8.430625
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.799436418532650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5908 %
Double Excitation Contribution : 7.4092 %
||T1||/||T2|| : 3.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.809496 |
| 1 2 | 2 1 | 32 | | -0.327665 |
| 1 2 | 3 1 | 33 | | 0.309323 |
| 1 2 | 4 1 | 34 | | 0.226402 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.068815 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.065749 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.074794 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.059299 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.055997 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.056442 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.062911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054440
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.389893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070324550 8.3547780977
2 0.3447245389 9.3804318737
3 0.3905113217 10.6263536140
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.802223739300047
@@ 2 2 -106.764531655427206
@@ 2 3 -106.718744872558858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4398 %
Double Excitation Contribution (+/-): 0.7049 % / 1.8553 %
||T1||/||T2|| : 6.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.815608 |
| 1 2 | 2 1 | 32 | | -0.351967 |
| 1 2 | 3 1 | 33 | | 0.311135 |
| 1 2 | 4 1 | 34 | | 0.253731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032732 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032707 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036323 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1596 %
Double Excitation Contribution (+/-): 0.8934 % / 1.9470 %
||T1||/||T2|| : 5.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.819896 |
| 2 1 | 2 2 | 17 | | -0.489178 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4929 %
Double Excitation Contribution (+/-): 0.7030 % / 1.8041 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.307428 |
| 1 2 | 2 1 | 32 | | 0.795377 |
| 1 2 | 3 1 | 33 | | 0.347037 |
| 1 2 | 4 1 | 34 | | -0.238678 |
| 1 2 | 6 1 | 36 | | 0.240073 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.032243 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
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= 0.390511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307038 8.354924
2 0.344731 9.380600
3 0.390516 10.626494
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.718739704989488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4398 %
Double Excitation Contribution (+/-): 0.7049 % / 1.8553 %
||T1||/||T2|| : 6.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.815607 |
| 1 2 | 2 1 | 32 | | -0.351970 |
| 1 2 | 3 1 | 33 | | 0.311134 |
| 1 2 | 4 1 | 34 | | 0.253732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032732 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032707 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036323 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1596 %
Double Excitation Contribution (+/-): 0.8934 % / 1.9470 %
||T1||/||T2|| : 5.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.819896 |
| 2 1 | 2 2 | 17 | | -0.489178 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4928 %
Double Excitation Contribution (+/-): 0.7030 % / 1.8041 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.307432 |
| 1 2 | 2 1 | 32 | | 0.795376 |
| 1 2 | 3 1 | 33 | | 0.347038 |
| 1 2 | 4 1 | 34 | | -0.238677 |
| 1 2 | 6 1 | 36 | | 0.240072 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.032243 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | 0.032233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
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= 0.344731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306999 8.353863
2 0.344730 9.380582
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.764526141990515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4753 %
Double Excitation Contribution (+/-): 0.6929 % / 1.8319 %
||T1||/||T2|| : 6.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.815795 |
| 1 2 | 2 1 | 32 | | -0.352028 |
| 1 2 | 3 1 | 33 | | 0.311163 |
| 1 2 | 4 1 | 34 | | 0.253726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032401 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032442 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.036089 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.032053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2036 %
Double Excitation Contribution (+/-): 0.8774 % / 1.9190 %
||T1||/||T2|| : 5.8958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.820150 |
| 2 1 | 2 2 | 17 | | -0.489213 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.036459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033445
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306977 8.353281
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.802278768630515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5035 %
Double Excitation Contribution (+/-): 0.6833 % / 1.8132 %
||T1||/||T2|| : 6.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.815909 |
| 1 2 | 2 1 | 32 | | -0.352099 |
| 1 2 | 3 1 | 33 | | 0.311176 |
| 1 2 | 4 1 | 34 | | 0.253781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.032137 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032234 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.035901 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.031847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031601
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.392833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098225416 8.4307002166
2 0.3465240886 9.4294001125
3 0.3931048500 10.6969271088
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.799433652682865
@@ 3 2 -106.762732105708437
@@ 3 3 -106.716151344266791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4263 %
Double Excitation Contribution : 7.5737 %
||T1||/||T2|| : 3.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.808745 |
| 1 3 | 2 1 | 38 | | -0.327374 |
| 1 3 | 3 1 | 39 | | 0.309097 |
| 1 3 | 4 1 | 40 | | 0.226239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060637 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057014 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063820 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069994 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066664 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075603 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.057656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2809 %
Double Excitation Contribution : 7.7191 %
||T1||/||T2|| : 3.4576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.811128 |
| 3 1 | 2 2 | 17 | | -0.465456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062444 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.062411 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063721 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064244 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.063478 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064828 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8813 %
Double Excitation Contribution : 7.1187 %
||T1||/||T2|| : 3.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.267521 |
| 1 3 | 2 1 | 38 | | 0.800634 |
| 1 3 | 3 1 | 39 | | 0.339385 |
| 1 3 | 4 1 | 40 | | -0.215819 |
| 1 3 | 6 1 | 42 | | 0.214958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.062676 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054258 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.058867 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054016 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062025 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.069500 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.065304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053362
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= 0.393105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309823 8.430713
2 0.346525 9.429416
3 0.393105 10.696944
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.716150736684938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4263 %
Double Excitation Contribution : 7.5737 %
||T1||/||T2|| : 3.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.808745 |
| 1 3 | 2 1 | 38 | | -0.327374 |
| 1 3 | 3 1 | 39 | | 0.309097 |
| 1 3 | 4 1 | 40 | | 0.226239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.060637 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.057014 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063820 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069994 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066664 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075603 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.057656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192277
Printed all double excitations greater than 0.055041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2809 %
Double Excitation Contribution : 7.7191 %
||T1||/||T2|| : 3.4576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.811128 |
| 3 1 | 2 2 | 17 | | -0.465456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062444 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.062411 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063721 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064244 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.063478 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064828 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8813 %
Double Excitation Contribution : 7.1187 %
||T1||/||T2|| : 3.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.267521 |
| 1 3 | 2 1 | 38 | | 0.800634 |
| 1 3 | 3 1 | 39 | | 0.339385 |
| 1 3 | 4 1 | 40 | | -0.215819 |
| 1 3 | 6 1 | 42 | | 0.214958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.062676 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054258 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.058867 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | 3242 | -0.054016 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062025 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.069500 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.065304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192750
Printed all double excitations greater than 0.053362
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= 0.346525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309821 8.430650
2 0.346549 9.430077
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.762707240272817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5204 %
Double Excitation Contribution : 7.4796 %
||T1||/||T2|| : 3.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.809185 |
| 1 3 | 2 1 | 38 | | -0.327525 |
| 1 3 | 3 1 | 39 | | 0.309235 |
| 1 3 | 4 1 | 40 | | 0.226311 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.059873 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.056433 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.063303 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.069319 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066142 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.075142 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.056963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3890 %
Double Excitation Contribution : 7.6110 %
||T1||/||T2|| : 3.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.811704 |
| 3 1 | 2 2 | 17 | | -0.465597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061559 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.061737 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.063125 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.063389 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.062818 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.064242 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.072205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055176
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309820 8.430625
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.799436418532665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5908 %
Double Excitation Contribution : 7.4092 %
||T1||/||T2|| : 3.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.809496 |
| 1 3 | 2 1 | 38 | | -0.327665 |
| 1 3 | 3 1 | 39 | | 0.309323 |
| 1 3 | 4 1 | 40 | | 0.226402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.059299 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.055997 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.062911 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.068815 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.065749 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.074794 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.056442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054440
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.389893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3070324550 8.3547780977
2 0.3447245389 9.3804318737
3 0.3905113217 10.6263536140
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.802223739300047
@@ 3 2 -106.764531655427206
@@ 3 3 -106.718744872558858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4398 %
Double Excitation Contribution (+/-): 0.7049 % / 1.8553 %
||T1||/||T2|| : 6.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.815608 |
| 1 3 | 2 1 | 38 | | -0.351967 |
| 1 3 | 3 1 | 39 | | 0.311135 |
| 1 3 | 4 1 | 40 | | 0.253731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032308 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032732 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032707 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1596 %
Double Excitation Contribution (+/-): 0.8934 % / 1.9470 %
||T1||/||T2|| : 5.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.819896 |
| 3 1 | 2 2 | 17 | | -0.489178 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4929 %
Double Excitation Contribution (+/-): 0.7030 % / 1.8041 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.307428 |
| 1 3 | 2 1 | 38 | | 0.795377 |
| 1 3 | 3 1 | 39 | | 0.347037 |
| 1 3 | 4 1 | 40 | | -0.238678 |
| 1 3 | 6 1 | 42 | | 0.240073 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.032243 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
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= 0.390511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307038 8.354924
2 0.344731 9.380600
3 0.390516 10.626494
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.718739704989488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4398 %
Double Excitation Contribution (+/-): 0.7049 % / 1.8553 %
||T1||/||T2|| : 6.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.815607 |
| 1 3 | 2 1 | 38 | | -0.351970 |
| 1 3 | 3 1 | 39 | | 0.311134 |
| 1 3 | 4 1 | 40 | | 0.253732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032308 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032732 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032707 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197423
Printed all double excitations greater than 0.032001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1596 %
Double Excitation Contribution (+/-): 0.8934 % / 1.9470 %
||T1||/||T2|| : 5.8487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.819896 |
| 3 1 | 2 2 | 17 | | -0.489178 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.197139
Printed all double excitations greater than 0.033707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4928 %
Double Excitation Contribution (+/-): 0.7030 % / 1.8041 %
||T1||/||T2|| : 6.2359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.307432 |
| 1 3 | 2 1 | 38 | | 0.795376 |
| 1 3 | 3 1 | 39 | | 0.347038 |
| 1 3 | 4 1 | 40 | | -0.238677 |
| 1 3 | 6 1 | 42 | | 0.240072 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.032243 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | 0.032233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031668
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= 0.344731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306999 8.353863
2 0.344730 9.380582
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.764526141990515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4753 %
Double Excitation Contribution (+/-): 0.6929 % / 1.8319 %
||T1||/||T2|| : 6.2136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.815795 |
| 1 3 | 2 1 | 38 | | -0.352028 |
| 1 3 | 3 1 | 39 | | 0.311163 |
| 1 3 | 4 1 | 40 | | 0.253726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.032053 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032401 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032442 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2036 %
Double Excitation Contribution (+/-): 0.8774 % / 1.9190 %
||T1||/||T2|| : 5.8958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.820150 |
| 3 1 | 2 2 | 17 | | -0.489213 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.036459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033445
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306977 8.353281
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.802278768630515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5035 %
Double Excitation Contribution (+/-): 0.6833 % / 1.8132 %
||T1||/||T2|| : 6.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.815909 |
| 1 3 | 2 1 | 38 | | -0.352099 |
| 1 3 | 3 1 | 39 | | 0.311176 |
| 1 3 | 4 1 | 40 | | 0.253781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.031847 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.032137 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032234 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.035901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031601
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800538587 10.3417915706
2 0.3815504330 10.3825154284
3 0.4622307079 12.5779373865
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.729202335553978
@@ 4 2 -106.727705761272773
@@ 4 3 -106.647025486383384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7215 %
Double Excitation Contribution : 7.2785 %
||T1||/||T2|| : 3.5692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.575691 |
| 2 3 | 2 1 | 29 | | -0.329645 |
| 3 2 | 1 1 | 13 | | 0.575691 |
| 3 2 | 2 1 | 14 | | -0.329645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013713 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013713 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015101 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014963 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014963 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015101 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017871 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022543 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034432 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035705 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026059 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025409 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029287 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011431 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020531 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018600 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043024 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018376 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023476 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017490 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017793 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014617 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043080 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042728 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043214 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019424 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027599 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028268 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020783 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013344 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016312 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025333 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.022180 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026061 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017138 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014348 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011034 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012868 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014840 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016658 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011140 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011034 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012868 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014840 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016658 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011140 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027409 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047318 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048195 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050158 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016137 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027080 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017871 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.043024 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018376 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023476 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017490 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017793 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047318 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048195 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050158 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022543 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034432 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035705 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020783 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013344 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016137 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027080 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025409 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029287 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011431 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020531 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018600 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014617 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026059 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043080 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042728 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043214 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019424 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027599 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028268 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027409 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016312 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025333 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.022180 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026061 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017138 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192584
Printed all double excitations greater than 0.010791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9152 %
Double Excitation Contribution : 7.0848 %
||T1||/||T2|| : 3.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.578125 |
| 2 3 | 2 1 | 29 | | 0.327265 |
| 3 2 | 1 1 | 13 | | 0.578125 |
| 3 2 | 2 1 | 14 | | -0.327265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013781 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013781 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015189 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015189 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015189 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015189 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017943 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022549 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034405 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035739 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026041 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.024180 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028288 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011134 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020082 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018236 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043205 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018425 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023562 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017558 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017865 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014664 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043134 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042859 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043380 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019515 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027760 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028451 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020582 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013230 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015924 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024769 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021897 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025702 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017110 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014395 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011017 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012905 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014866 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016718 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011170 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011017 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012905 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014866 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016718 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011170 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026041 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046534 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047956 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049953 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012524 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024769 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.017943 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.043205 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.018425 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023562 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017558 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017865 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.046534 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047956 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049953 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022549 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034405 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.035739 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020582 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013230 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.012524 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.024769 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.024180 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028288 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011134 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.020082 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.018236 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.014664 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.026041 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043134 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.042859 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043380 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019515 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027760 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028451 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.026041 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.015924 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.024769 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.021897 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025702 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017110 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.014395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192785
Printed all double excitations greater than 0.010647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7739 %
Double Excitation Contribution : 7.2261 %
||T1||/||T2|| : 3.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.346809 |
| 2 3 | 2 1 | 29 | | 0.559368 |
| 3 2 | 1 1 | 13 | | 0.346807 |
| 3 2 | 2 1 | 14 | | 0.559365 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013282 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013282 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014726 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014454 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014455 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014726 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.012188 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014684 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020153 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022930 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016417 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044231 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049440 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020540 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.034310 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033384 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015306 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015759 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011192 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.029098 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011124 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.014295 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012860 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011671 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024304 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027726 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024516 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012744 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015578 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018409 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.015666 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.038283 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.017799 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.022799 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014587 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016502 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.014715 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.020728 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043291 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.038251 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043422 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017259 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028114 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.026062 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015758 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014881 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017154 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027948 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030869 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029520 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012073 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014366 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015929 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011148 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.010997 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.023833 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046406 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012188 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.029099 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011124 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.014295 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012860 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011671 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027948 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.030869 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029521 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014684 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020153 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022930 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.015666 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.038283 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.017799 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.022799 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.023833 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046406 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044231 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049441 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020541 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.034310 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033385 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015306 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015759 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016417 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012073 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014366 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015929 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014587 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016502 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.014715 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.010997 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011192 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024304 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027726 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024516 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012745 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015578 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018409 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017154 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011148 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.020728 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043292 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.038251 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043422 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017259 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028115 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.026062 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015759 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.010753
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= 0.462231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380054 10.341793
2 0.381550 10.382517
3 0.462231 12.577939
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.647025440767848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7215 %
Double Excitation Contribution : 7.2785 %
||T1||/||T2|| : 3.5692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.575691 |
| 2 3 | 2 1 | 29 | | -0.329645 |
| 3 2 | 1 1 | 13 | | 0.575691 |
| 3 2 | 2 1 | 14 | | -0.329645 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013713 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013713 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015101 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014963 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014963 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015101 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017871 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022543 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034432 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035705 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026059 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025409 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029287 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011431 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020531 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018600 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043024 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018376 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023476 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017490 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017793 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014617 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043080 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042728 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043214 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019424 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027599 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028268 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020783 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013344 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016312 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.025333 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.022180 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.026061 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017139 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014348 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011034 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012868 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014840 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016658 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011140 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011034 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012868 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014840 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016658 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011140 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.027409 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.047318 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.048195 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050158 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.016137 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.027080 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017871 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.043024 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018376 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023476 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017490 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017793 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.047318 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.048195 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.050158 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022543 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034432 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035705 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020783 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013344 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.016137 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.027080 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025409 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029287 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011431 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020531 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018600 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014617 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.026059 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.043080 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042728 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.043214 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019424 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027599 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028268 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.027409 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016312 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.025333 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.022180 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.026061 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017139 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192584
Printed all double excitations greater than 0.010791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9152 %
Double Excitation Contribution : 7.0848 %
||T1||/||T2|| : 3.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.578125 |
| 2 3 | 2 1 | 29 | | 0.327265 |
| 3 2 | 1 1 | 13 | | 0.578125 |
| 3 2 | 2 1 | 14 | | -0.327265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013781 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013781 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015189 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015189 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015189 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015189 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017943 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022549 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034405 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035739 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.026041 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.024180 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028288 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011134 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020082 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018236 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.043205 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018425 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023562 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017558 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017865 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014664 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.043134 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042859 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043380 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019515 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027760 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028451 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020582 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013230 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015924 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024769 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021897 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025702 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017110 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014395 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.011017 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012905 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014866 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016718 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011170 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011017 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012905 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014866 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016718 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011170 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026041 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046534 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047956 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049953 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012524 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024769 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.017943 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.043205 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.018425 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023562 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017558 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017865 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.046534 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047956 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049953 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022549 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034405 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.035739 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020582 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013230 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.012524 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.024769 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.024180 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028288 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011134 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.020082 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.018236 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.014664 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.026041 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.043134 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.042859 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043380 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019515 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027760 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028451 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.026041 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.015924 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.024769 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.021897 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025702 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017110 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.014395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192785
Printed all double excitations greater than 0.010647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7739 %
Double Excitation Contribution : 7.2261 %
||T1||/||T2|| : 3.5831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.346809 |
| 2 3 | 2 1 | 29 | | 0.559368 |
| 3 2 | 1 1 | 13 | | 0.346807 |
| 3 2 | 2 1 | 14 | | 0.559365 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013282 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013282 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014726 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | -0.014454 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.014455 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014726 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.012188 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014684 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.020153 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022930 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.016417 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044231 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.049440 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020540 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.034310 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.033384 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015306 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.015759 |
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.011192 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.029098 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011124 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.014295 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012860 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.011671 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.024304 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.027726 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.024516 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012744 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.015578 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018409 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.015666 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.038283 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.017799 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.022799 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.014587 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.016502 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.014715 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.020728 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.043291 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.038251 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.043422 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017259 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.028114 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.026062 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015758 |
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014881 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.017154 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.027948 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.030869 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.029520 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012073 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.014366 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.015929 |
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | -0.011148 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.010997 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.023833 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.046406 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.012188 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.029099 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011124 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.014295 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012860 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.011671 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027948 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.030869 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.029521 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014684 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.020153 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022930 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.015666 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.038283 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.017799 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.022799 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.023833 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.046406 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044231 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.049440 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020541 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.034310 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.033385 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015306 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.015759 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.016417 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012073 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.014366 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.015929 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.014587 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.016502 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.014715 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.010997 |
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.011192 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.024304 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.027726 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.024516 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012745 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.015578 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018409 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017154 |
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | -0.011148 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.020728 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.043292 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.038251 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.043422 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017259 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.028115 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.026062 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015759 |
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.010753
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= 0.381550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380031 10.341171
2 0.381517 10.381609
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.727739083253383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8676 %
Double Excitation Contribution : 7.1324 %
||T1||/||T2|| : 3.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.576271 |
| 2 3 | 2 1 | 29 | | -0.329756 |
| 3 2 | 1 1 | 13 | | 0.576271 |
| 3 2 | 2 1 | 14 | | -0.329756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013709 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013709 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015094 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014954 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014954 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015094 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017306 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022461 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034318 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035685 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.025487 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025134 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029040 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011392 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020460 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018583 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.042162 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018168 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023316 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017425 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017734 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014619 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042212 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042033 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042625 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019327 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027474 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028246 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020409 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013260 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016106 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024983 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021886 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025797 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017059 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014333 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010962 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012795 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014795 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016656 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011160 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010962 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012795 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014795 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016656 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011160 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026902 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046543 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047568 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049626 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015954 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026754 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017306 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.042162 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018168 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023316 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017425 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017734 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046543 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047568 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049626 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022461 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034318 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035685 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020409 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013260 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015954 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026754 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025134 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029040 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011392 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020460 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018583 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014619 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.025487 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042212 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042033 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042625 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019327 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027474 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028246 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026902 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016106 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024983 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.021886 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025797 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017059 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192736
Printed all double excitations greater than 0.010683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0640 %
Double Excitation Contribution : 6.9360 %
||T1||/||T2|| : 3.6630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.578716 |
| 2 3 | 2 1 | 29 | | 0.327354 |
| 3 2 | 1 1 | 13 | | 0.578716 |
| 3 2 | 2 1 | 14 | | -0.327354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013778 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.013778 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015183 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.015183 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.015183 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015183 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017381 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022467 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034288 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035718 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.025456 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.023899 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.028032 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011096 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020008 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018217 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.042348 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018222 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023402 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017492 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017807 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014668 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042248 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042156 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042776 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019417 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027628 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028426 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020217 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013147 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.015707 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024398 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021596 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025427 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017030 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014377 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.010945 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.012832 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014818 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.016714 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011188 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010945 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012832 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014818 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016714 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011188 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.025456 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.045725 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047318 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049405 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.012230 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024398 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.017381 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.042348 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.018222 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023402 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.017492 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017807 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.045725 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047318 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.049405 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.022467 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034288 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.035718 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020217 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013147 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.012230 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.024398 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.023899 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028032 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.011096 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.020008 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.018217 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.014668 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.025456 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.042248 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.042156 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042776 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.019417 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027628 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.028426 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.025456 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.015707 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.024398 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.021596 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025427 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017030 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.014377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.010534
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380029 10.341102
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.729227668092079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8676 %
Double Excitation Contribution : 7.1324 %
||T1||/||T2|| : 3.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.576271 |
| 2 3 | 2 1 | 29 | | -0.329756 |
| 3 2 | 1 1 | 13 | | 0.576271 |
| 3 2 | 2 1 | 14 | | -0.329756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013709 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013709 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015094 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014954 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014954 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.015094 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.017306 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.022461 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034318 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.035685 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.025487 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.025134 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.029040 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011392 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.020460 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.018583 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.042162 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.018168 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023316 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.017425 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.017734 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.014619 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.042212 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.042033 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.042625 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.019327 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027474 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.028246 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.020409 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013260 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.016106 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.024983 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.021886 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.025797 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017059 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.014333 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.010962 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012795 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014795 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.016656 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011160 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.010962 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012795 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014795 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.016656 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011160 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.026902 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.046543 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.047568 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.049626 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.015954 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.026754 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.017306 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.042162 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.018168 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.023316 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.017425 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017734 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.046543 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.047568 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.049626 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.022461 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.034318 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.035685 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.020409 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013260 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.015954 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.026754 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.025134 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.029040 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011392 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.020460 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.018583 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.014619 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.025487 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.042212 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.042033 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.042625 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.019327 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027474 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.028246 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.026902 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.016106 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.024983 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.021886 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.025797 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.017059 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.014333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192736
Printed all double excitations greater than 0.010683
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.459658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3768936782 10.2557986851
2 0.3811576436 10.3718270833
3 0.4600322481 12.5181142523
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.732362516043096
@@ 4 2 -106.728098550737755
@@ 4 3 -106.649223946183511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6468 %
Double Excitation Contribution (+/-): 0.5876 % / 1.7657 %
||T1||/||T2|| : 6.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.576131 |
| 2 3 | 2 1 | 29 | | -0.351615 |
| 3 2 | 1 1 | 13 | | 0.576131 |
| 3 2 | 2 1 | 14 | | -0.351615 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006849 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006849 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007446 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007555 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007555 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007446 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008335 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008902 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011236 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017193 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017862 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011455 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012970 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015066 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010863 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009975 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019483 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021438 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008522 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009170 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010593 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011735 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007255 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008720 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007377 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008889 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006583 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007319 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012977 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020476 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017392 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020853 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017503 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021189 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008489 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009637 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011470 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013700 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011835 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014088 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009883 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011023 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006439 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007106 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011303 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007324 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010812 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008998 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013037 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007563 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008910 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006406 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007609 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006413 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006339 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007397 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008319 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006413 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006339 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007397 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008319 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012876 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023061 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023800 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024846 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006652 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013106 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008335 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008902 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019483 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021438 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008522 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009170 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010593 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011735 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007255 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008720 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007377 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008889 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023061 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023800 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024846 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011236 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017193 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017862 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009883 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011023 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006439 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007106 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006652 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013106 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012970 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015066 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010863 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009975 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006583 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007319 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011455 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020476 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020853 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021189 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009637 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013700 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014088 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012876 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012977 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011303 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010812 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013037 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008910 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007609 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017392 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007324 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017503 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008998 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008489 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011470 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007563 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011835 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.006136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5287 %
Double Excitation Contribution (+/-): 0.6218 % / 1.8495 %
||T1||/||T2|| : 6.2821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.590822 |
| 2 3 | 2 1 | 29 | | -0.336850 |
| 3 2 | 1 1 | 13 | | -0.590822 |
| 3 2 | 2 1 | 14 | | 0.336849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007051 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007051 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007671 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007671 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007671 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007671 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008584 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.009170 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011587 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017715 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018381 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011865 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012983 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014913 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010586 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009633 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020048 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022066 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008763 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009416 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010865 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012042 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007466 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008969 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007582 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009128 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006747 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007497 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013848 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021152 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.018335 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021510 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018423 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021783 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008984 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009897 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012039 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014014 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012356 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014407 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009454 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010582 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006820 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011062 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007401 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010430 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009187 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012657 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007732 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008509 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006377 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007155 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006595 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006526 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007609 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008540 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006595 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006526 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007609 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008540 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014007 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024232 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024728 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025746 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008139 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013692 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008584 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009170 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020048 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022066 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008763 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009416 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010865 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012042 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007466 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008969 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007582 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009128 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024232 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024728 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025746 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011587 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017715 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018381 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009454 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010582 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006820 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008139 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013692 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012983 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014913 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010586 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009633 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006747 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007497 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011865 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021152 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021510 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021783 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009897 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014014 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014407 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014007 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013848 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011062 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010430 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012657 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008509 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007155 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018335 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007401 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018423 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009187 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008984 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012039 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007732 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012356 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.006288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4748 %
Double Excitation Contribution (+/-): 0.7005 % / 1.8248 %
||T1||/||T2|| : 6.2129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.376738 |
| 2 3 | 2 1 | 29 | | 0.555915 |
| 3 2 | 1 1 | 13 | | 0.376731 |
| 3 2 | 2 1 | 14 | | 0.555904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006580 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006580 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007120 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007313 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007313 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007120 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006571 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007944 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011039 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012397 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008026 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021878 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023709 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010200 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016885 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016602 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007169 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014481 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015714 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006971 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007771 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006901 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023442 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014886 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013747 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015076 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014830 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014035 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006911 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007232 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008659 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008387 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009980 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007218 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.007767 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.017074 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.018956 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007911 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008800 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010192 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011303 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007248 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006703 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008192 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006517 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007308 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012225 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018114 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.017140 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018821 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013318 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020277 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007688 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008513 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011332 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013665 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010757 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.012903 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008874 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016088 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016746 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016448 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007073 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007899 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012838 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021049 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006571 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014482 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015714 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006971 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007771 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006901 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016088 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016746 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016448 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007944 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011039 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012397 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007218 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007767 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.017075 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.018957 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007911 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008800 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010192 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011303 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012839 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021050 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021879 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023709 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010200 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016886 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016602 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007170 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008026 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007073 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007899 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007248 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006703 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008192 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006517 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007308 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014886 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015076 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014035 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006911 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008659 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009980 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008874 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023442 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012225 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018114 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018821 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020277 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008514 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013665 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.012903 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013747 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.017141 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014830 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013318 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007688 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007232 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011332 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008388 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006356
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= 0.460032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376897 10.255880
2 0.381161 10.371910
3 0.460035 12.518200
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.649220810817738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6468 %
Double Excitation Contribution (+/-): 0.5876 % / 1.7657 %
||T1||/||T2|| : 6.4417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.576128 |
| 2 3 | 2 1 | 29 | | -0.351618 |
| 3 2 | 1 1 | 13 | | 0.576128 |
| 3 2 | 2 1 | 14 | | -0.351619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006849 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006849 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007446 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007555 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007555 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007446 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008335 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008902 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011236 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017193 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017862 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011455 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012970 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015066 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010863 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009975 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019483 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021438 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008522 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009170 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010593 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011735 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007255 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008720 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007377 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008889 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006583 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007319 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012977 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020476 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017392 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020853 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017503 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021189 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008489 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009637 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011470 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013700 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011835 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014088 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009883 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011023 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006439 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007106 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011303 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007324 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010812 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008998 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013037 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007563 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008910 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006406 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007609 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006413 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006339 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007397 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008319 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006413 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006339 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007397 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008319 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012876 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023061 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023799 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024846 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006652 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013106 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008335 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008902 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019483 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021438 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008522 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009170 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010593 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011735 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007255 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008720 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007377 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008889 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023061 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023799 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024846 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011236 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017193 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017862 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009883 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011023 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006439 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007106 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006652 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013106 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012970 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015066 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010863 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009975 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006583 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007319 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011455 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020476 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020853 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021189 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009637 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013700 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014088 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012876 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012977 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011303 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010812 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013037 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008910 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007609 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017392 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007324 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017503 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008998 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008489 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011470 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007563 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011835 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.006136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5287 %
Double Excitation Contribution (+/-): 0.6218 % / 1.8495 %
||T1||/||T2|| : 6.2821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.590822 |
| 2 3 | 2 1 | 29 | | -0.336850 |
| 3 2 | 1 1 | 13 | | -0.590822 |
| 3 2 | 2 1 | 14 | | 0.336849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007051 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007051 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007671 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007671 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007671 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007671 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008584 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.009170 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011587 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017715 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018381 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011865 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012983 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014913 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010586 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009633 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.020048 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.022066 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008763 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009416 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010865 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.012042 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007466 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008969 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007582 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009128 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006747 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007497 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013848 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021152 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.018335 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021510 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018423 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021783 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008984 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009897 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012039 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.014014 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012356 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014407 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009454 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010582 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006820 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011062 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007401 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010430 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009187 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012657 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007732 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008509 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006377 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007155 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006595 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006526 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007609 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008540 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006595 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006526 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007609 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008540 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.014007 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024232 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024728 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025746 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008139 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013692 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008584 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009170 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.020048 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.022066 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008763 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009416 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010865 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012042 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007466 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008969 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007582 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009128 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024232 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024728 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025746 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011587 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017715 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018381 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009454 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010582 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006820 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008139 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013692 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012983 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014913 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010586 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009633 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006747 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007497 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011865 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021152 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021510 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021783 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009897 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.014014 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014407 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014007 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013848 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011062 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010430 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012657 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008509 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007155 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.018335 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007401 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018423 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009187 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008984 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012039 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007732 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012356 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197513
Printed all double excitations greater than 0.006288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4748 %
Double Excitation Contribution (+/-): 0.7005 % / 1.8248 %
||T1||/||T2|| : 6.2129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.376742 |
| 2 3 | 2 1 | 29 | | 0.555913 |
| 3 2 | 1 1 | 13 | | 0.376735 |
| 3 2 | 2 1 | 14 | | 0.555902 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006580 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006580 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007120 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007313 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007313 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007120 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006571 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007944 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.011039 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012397 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008026 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021878 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.023709 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010200 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.016885 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.016602 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.007169 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.014481 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015714 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.006971 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.007771 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006901 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023442 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.014886 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013747 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015076 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014830 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014035 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006911 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.007232 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.008659 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008388 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009980 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007218 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.007767 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.017074 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.018956 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007911 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008800 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.010192 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011303 |
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007248 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006703 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.008192 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006517 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007308 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.012225 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018113 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.017140 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.018820 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013318 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.020276 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007688 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008513 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.011332 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.013665 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.010757 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.012903 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008874 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016088 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016746 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016448 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.007073 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.007898 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.012838 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021049 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006571 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014482 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015714 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006972 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007771 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006901 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016088 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.016746 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016448 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007944 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.011039 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012397 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007218 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007767 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.017075 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.018956 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007911 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008800 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.010192 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011303 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.012839 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021049 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021879 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.023709 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010200 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.016886 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.016602 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.007170 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008026 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.007073 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.007899 |
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007248 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006703 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.008192 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006517 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007308 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.014886 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015076 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014035 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006911 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.008659 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009980 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008875 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023443 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.012225 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018114 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.018821 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.020277 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008513 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.013665 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.012903 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013747 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.017141 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014830 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013318 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007688 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.007232 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.011332 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008388 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.010757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006356
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= 0.381161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376833 10.254134
2 0.381121 10.370828
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.728135270143497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7000 %
Double Excitation Contribution (+/-): 0.5721 % / 1.7279 %
||T1||/||T2|| : 6.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.576366 |
| 2 3 | 2 1 | 29 | | -0.351627 |
| 3 2 | 1 1 | 13 | | 0.576366 |
| 3 2 | 2 1 | 14 | | -0.351627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006844 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006844 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007437 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007548 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007548 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007437 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008036 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008628 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011192 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017128 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017844 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011128 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012819 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014928 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010824 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009963 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019042 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.021017 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008415 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009070 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010507 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011653 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007220 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008683 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007347 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008856 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006580 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007318 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012657 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020028 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017050 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020506 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017212 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020892 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008432 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009586 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011401 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013633 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011817 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014071 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009687 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010836 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006395 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007063 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011094 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007195 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010658 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008876 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012895 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007519 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008868 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006394 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007600 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006376 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006312 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007373 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008315 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006376 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006312 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007373 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008315 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012585 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022655 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023481 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024572 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006499 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012906 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008036 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008628 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019042 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021017 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008415 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009070 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010507 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011653 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007220 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008683 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007347 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008856 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022655 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023481 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024572 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011192 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017128 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017844 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009687 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010836 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006395 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007063 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006499 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012906 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012819 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014928 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010824 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009963 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006580 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007318 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011128 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020028 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020506 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020892 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009586 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013633 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014071 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012585 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012657 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011094 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010658 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012895 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008868 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007600 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017050 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007195 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017212 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008876 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008432 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011401 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007519 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011817 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197687
Printed all double excitations greater than 0.006066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5843 %
Double Excitation Contribution (+/-): 0.6053 % / 1.8104 %
||T1||/||T2|| : 6.3558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.591097 |
| 2 3 | 2 1 | 29 | | -0.336804 |
| 3 2 | 1 1 | 13 | | -0.591098 |
| 3 2 | 2 1 | 14 | | 0.336804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007045 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007045 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007663 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007663 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007663 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007663 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008279 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008886 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011540 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017648 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.018360 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.011533 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.012836 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014778 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010544 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.009618 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.019595 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.021629 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008651 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009314 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010776 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011956 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007428 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008931 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007551 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009095 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006743 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007496 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013510 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020695 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017982 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021155 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018118 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021476 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008924 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009844 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011963 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013942 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012334 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014388 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009261 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010395 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006776 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010869 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007269 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010283 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009065 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012523 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007685 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008466 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006363 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007146 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006556 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006496 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007582 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008534 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006556 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006496 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007582 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008534 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013748 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023828 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.024398 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025462 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008037 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013516 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008279 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008886 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019595 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.021629 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008651 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009314 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010776 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011956 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007428 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008931 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007551 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009095 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023828 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024398 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025462 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011540 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017648 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018360 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009261 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010395 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006776 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008037 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013516 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012836 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014778 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010544 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009618 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006743 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007496 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011533 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020695 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021155 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021476 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009844 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013942 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014388 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013748 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013510 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010869 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010283 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012523 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008466 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007146 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017982 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007269 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018118 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009065 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008924 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011963 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007685 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012334 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197570
Printed all double excitations greater than 0.006217
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376841 10.254373
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.732414892558694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7030 %
Double Excitation Contribution (+/-): 0.5713 % / 1.7258 %
||T1||/||T2|| : 6.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.576363 |
| 2 3 | 2 1 | 29 | | -0.351644 |
| 3 2 | 1 1 | 13 | | 0.576363 |
| 3 2 | 2 1 | 14 | | -0.351644 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006843 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006843 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007437 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007547 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007547 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007437 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008026 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008616 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011188 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017125 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.017839 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011114 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012813 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014921 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010822 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009961 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.019022 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020994 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.008406 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009060 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010501 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011647 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007218 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008681 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007344 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008853 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006577 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007314 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012642 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020006 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017032 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020486 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017199 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020878 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008428 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009582 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011398 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013630 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011813 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014067 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009679 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010829 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006391 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007059 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011084 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007188 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010651 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008867 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012886 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007516 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008866 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006391 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007597 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006372 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006307 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007368 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008311 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006372 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006307 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007368 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008311 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012568 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022633 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023462 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024557 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.006491 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012897 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008026 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.008616 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.019022 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.020994 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.008406 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009060 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.010501 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011647 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007218 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008681 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007344 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008853 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022633 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023462 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024557 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011188 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.017125 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.017839 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009679 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010829 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006391 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007059 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006491 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012897 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012813 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014921 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010822 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009961 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006577 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007314 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011114 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020006 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020486 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020878 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009582 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.013630 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014067 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012568 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012642 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011084 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010651 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012886 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008866 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007597 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017032 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007188 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017199 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008867 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008428 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.011398 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007516 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011813 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197690
Printed all double excitations greater than 0.006062
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.8322421755
Total MP2 energy: -107.1026929117
Total CC2 energy: -107.1058601707
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2402745 | 6.53820 | 52734.167 | 92.86 |
| ^1A1 | 2 | 0.3213647 | 8.74478 | 70531.392 | 92.82 |
| ^1A1 | 3 | 0.3537153 | 9.62508 | 77631.526 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2394276 | 6.51516 | 52548.284 | 97.22 |
| ^3A1 | 2 | 0.3186384 | 8.67059 | 69933.054 | 97.19 |
| ^3A1 | 3 | 0.3470623 | 9.44405 | 76171.371 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2837486 | 7.72119 | 62275.608 | 93.20 |
| ^1B1 | 2 | 0.3119162 | 8.48767 | 68457.692 | 92.81 |
| ^1B1 | 3 | 0.3646080 | 9.92149 | 80022.200 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2823247 | 7.68245 | 61963.116 | 97.63 |
| ^3B1 | 2 | 0.3107895 | 8.45701 | 68210.412 | 97.21 |
| ^3B1 | 3 | 0.3625488 | 9.86546 | 79570.268 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2837486 | 7.72119 | 62275.608 | 93.20 |
| ^1B2 | 2 | 0.3119162 | 8.48767 | 68457.692 | 92.81 |
| ^1B2 | 3 | 0.3646080 | 9.92149 | 80022.200 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2823247 | 7.68245 | 61963.116 | 97.63 |
| ^3B2 | 2 | 0.3107895 | 8.45701 | 68210.412 | 97.21 |
| ^3B2 | 3 | 0.3625488 | 9.86546 | 79570.268 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3537153 | 9.62508 | 77631.530 | 93.23 |
| ^1A2 | 2 | 0.3549657 | 9.65911 | 77905.969 | 93.42 |
| ^1A2 | 3 | 0.4333180 | 11.79118 | 95102.302 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3516152 | 9.56794 | 77170.608 | 97.66 |
| ^3A2 | 2 | 0.3546618 | 9.65084 | 77839.261 | 97.54 |
| ^3A2 | 3 | 0.4312291 | 11.73434 | 94643.850 | 97.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8655856223
2 ^1A1 -106.7844954987
3 ^1A1 -106.7521449110
1 ^3A1 -106.8664325702
2 ^3A1 -106.7872217303
3 ^3A1 -106.7587978667
1 ^1B1 -106.8221116181
2 ^1B1 -106.7939439728
3 ^1B1 -106.7412521942
1 ^3B1 -106.8235354383
2 ^3B1 -106.7950706624
3 ^3B1 -106.7433113505
1 ^1B2 -106.8221116181
2 ^1B2 -106.7939439728
3 ^1B2 -106.7412521942
1 ^3B2 -106.8235354383
2 ^3B2 -106.7950706624
3 ^3B2 -106.7433113505
1 ^1A2 -106.7521448905
2 ^1A2 -106.7508944540
3 ^1A2 -106.6725421956
1 ^3A2 -106.7542450039
2 ^3A2 -106.7511983969
3 ^3A2 -106.6746310554
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1058601707
Total CCSD energy: -107.1015267732
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2765925 | 7.52646 | 60705.028 | 95.52 |
| ^1A1 | 2 | 0.3597144 | 9.78833 | 78948.188 | 95.61 |
| ^1A1 | 3 | 0.3797381 | 10.33320 | 83342.873 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2740233 | 7.45655 | 60141.154 | 98.41 |
| ^3A1 | 2 | 0.3547173 | 9.65235 | 77851.457 | 98.47 |
| ^3A1 | 3 | 0.3692174 | 10.04692 | 81033.856 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3104476 | 8.44771 | 68135.364 | 95.42 |
| ^1B1 | 2 | 0.3479727 | 9.46882 | 76371.184 | 95.60 |
| ^1B1 | 3 | 0.3928331 | 10.68953 | 86216.894 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3065751 | 8.34233 | 67285.451 | 98.54 |
| ^3B1 | 2 | 0.3457411 | 9.40809 | 75881.402 | 98.48 |
| ^3B1 | 3 | 0.3898930 | 10.60953 | 85571.621 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3104476 | 8.44771 | 68135.364 | 95.42 |
| ^1B2 | 2 | 0.3479727 | 9.46882 | 76371.184 | 95.60 |
| ^1B2 | 3 | 0.3928331 | 10.68953 | 86216.894 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3065751 | 8.34233 | 67285.451 | 98.54 |
| ^3B2 | 2 | 0.3457411 | 9.40809 | 75881.402 | 98.48 |
| ^3B2 | 3 | 0.3898930 | 10.60953 | 85571.621 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3797372 | 10.33318 | 83342.692 | 95.48 |
| ^1A2 | 2 | 0.3811715 | 10.37220 | 83657.473 | 95.69 |
| ^1A2 | 3 | 0.4622077 | 12.57731 | 101442.868 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3758986 | 10.22872 | 82500.213 | 98.63 |
| ^3A2 | 2 | 0.3806343 | 10.35759 | 83539.582 | 98.55 |
| ^3A2 | 3 | 0.4596577 | 12.50792 | 100883.199 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8249343110
2 ^1A1 -106.7418123597
3 ^1A1 -106.7217887009
1 ^3A1 -106.8275035104
2 ^3A1 -106.7468094314
3 ^3A1 -106.7323093566
1 ^1B1 -106.7910792109
2 ^1B1 -106.7535540498
3 ^1B1 -106.7086936948
1 ^3B1 -106.7949517002
2 ^3B1 -106.7557856649
3 ^3B1 -106.7116337769
1 ^1B2 -106.7910792109
2 ^1B2 -106.7535540498
3 ^1B2 -106.7086936948
1 ^3B2 -106.7949517002
2 ^3B2 -106.7557856649
3 ^3B2 -106.7116337769
1 ^1A2 -106.7217895253
2 ^1A2 -106.7203552784
3 ^1A2 -106.6393190527
1 ^3A2 -106.7256281415
2 ^3A2 -106.7208924273
3 ^3A2 -106.6418690949
Total SCF energy: -106.8322421755
Total RSTAR energy: -107.1015267732
Total CC3 energy: -107.1092561943
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2741031 | 7.45872 | 60158.675 | 92.15 |
| ^1A1 | 2 | 0.3580333 | 9.74258 | 78579.229 | 92.30 |
| ^1A1 | 3 | 0.3800331 | 10.34123 | 83407.632 | 93.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2721909 | 7.40669 | 59738.986 | 96.99 |
| ^3A1 | 2 | 0.3539749 | 9.63215 | 77688.500 | 97.11 |
| ^3A1 | 3 | 0.3708982 | 10.09265 | 81402.744 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3098198 | 8.43062 | 67997.580 | 92.59 |
| ^1B1 | 2 | 0.3465490 | 9.43008 | 76058.703 | 92.39 |
| ^1B1 | 3 | 0.3931055 | 10.69694 | 86276.675 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3069774 | 8.35328 | 67373.757 | 97.50 |
| ^3B1 | 2 | 0.3447301 | 9.38058 | 75659.500 | 97.20 |
| ^3B1 | 3 | 0.3905165 | 10.62649 | 85708.462 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3098198 | 8.43062 | 67997.580 | 92.59 |
| ^1B2 | 2 | 0.3465490 | 9.43008 | 76058.703 | 92.39 |
| ^1B2 | 3 | 0.3931055 | 10.69694 | 86276.675 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3069774 | 8.35328 | 67373.757 | 97.50 |
| ^3B2 | 2 | 0.3447301 | 9.38058 | 75659.500 | 97.20 |
| ^3B2 | 3 | 0.3905165 | 10.62649 | 85708.462 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3800285 | 10.34110 | 83406.620 | 92.87 |
| ^1A2 | 2 | 0.3815171 | 10.38161 | 83733.327 | 93.06 |
| ^1A2 | 3 | 0.4622308 | 12.57794 | 101447.923 | 92.77 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3768413 | 10.25437 | 82707.105 | 97.70 |
| ^3A2 | 2 | 0.3811209 | 10.37083 | 83646.374 | 97.58 |
| ^3A2 | 3 | 0.4600354 | 12.51820 | 100966.095 | 97.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8351530991
2 ^1A1 -106.7512228783
3 ^1A1 -106.7292230589
1 ^3A1 -106.8370653434
2 ^3A1 -106.7552813384
3 ^3A1 -106.7383580008
1 ^1B1 -106.7994364185
2 ^1B1 -106.7627072403
3 ^1B1 -106.7161507367
1 ^3B1 -106.8022787686
2 ^3B1 -106.7645261420
3 ^3B1 -106.7187397050
1 ^1B2 -106.7994364185
2 ^1B2 -106.7627072403
3 ^1B2 -106.7161507367
1 ^3B2 -106.8022787686
2 ^3B2 -106.7645261420
3 ^3B2 -106.7187397050
1 ^1A2 -106.7292276681
2 ^1A2 -106.7277390833
3 ^1A2 -106.6470254408
1 ^3A2 -106.7324148926
2 ^3A2 -106.7281352701
3 ^3A2 -106.6492208108
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5656.394 690.629
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 34 minutes 18 seconds
Total wall time used in DALTON: 11 minutes 32 seconds
Date and time (Linux) : Wed Oct 9 17:24:11 2019
Host name : nazare065.cluster
Reference in New Issue Copy Permalink