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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:13:42 2019
Host name : nazare079.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 2.800
*******************************************************************
*********** 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 0.75515130 Isotope 1
3 : 0.00000000 0.00000000 -2.04484870 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 -2.0448487008
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992
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 : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.248934 0.000000 1.000000 0.000000
IC 11.248934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44926.84 MHz ( 1.498598 cm-1)
@ Nuclear repulsion energy : 9.642857142857 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 0.66181559 1.68216733 5.61110625
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 1.01 seconds
Total CPU time used in HERMIT: 1.05 seconds
Total wall time used in HERMIT: 0.17 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
-26.383141 -2.508778 -1.594290 -0.715032 -0.181391
-0.106568
Huckel EWMO eigenvalues for symmetry : 2
-0.736844 -0.123156
Huckel EWMO eigenvalues for symmetry : 3
-0.736844 -0.123156
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:13:43 2019
Host name : nazare079.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 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.872181892 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974583
@ MULPOP Li 0.86; F -0.86;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.954980769 8.79D-01 -8.28D-02 4 1 1 0
Virial theorem: -V/T = 2.013801
@ MULPOP Li 0.46; F -0.46;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.978185503 8.70D-02 -2.32D-02 4 1 1 0
Virial theorem: -V/T = 2.000270
@ MULPOP Li 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.979138562 2.33D-02 -9.53D-04 4 1 1 0
Virial theorem: -V/T = 1.999406
@ MULPOP Li 0.50; F -0.50;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.979225561 4.35D-03 -8.70D-05 4 1 1 0
Virial theorem: -V/T = 1.999577
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 6 -106.979231118 8.59D-04 -5.56D-06 4 1 1 0
Virial theorem: -V/T = 1.999593
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -106.979231318 1.69D-04 -2.00D-07 4 1 1 0
Virial theorem: -V/T = 1.999592
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -106.979231323 3.89D-05 -5.14D-09 4 1 1 0
Virial theorem: -V/T = 1.999594
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -106.979231324 4.57D-06 -1.68D-10 4 1 1 0
Virial theorem: -V/T = 1.999593
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -106.979231324 9.99D-07 -2.98D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.979231323509 9.99D-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 -26.11650562 -2.42199066 -1.38727521 -0.50873376 -0.00173968
0.06240923 0.10650043 0.18702841 0.23051175 0.31242538
0.37947636 0.54631609 0.72722105 0.75898707 0.77292726
0.94156269 1.11610008 1.30230884 1.44389372 2.12542236
2.52893639 3.14513451 4.01335220 4.48600140
2 B1 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921
0.72282011 0.75905417 0.93708485 0.95697303 1.26429322
2.76098922 4.33679485 7.54423175 7.54951273 9.18018123
9.42646672
3 B2 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921
0.72282011 0.75905417 0.93708485 0.95697303 1.26429322
2.76098922 4.33679485 7.54423175 7.54951273 9.18018123
9.42646672
4 A2 0.23051175 0.72722105 0.77292726 2.52893639 7.54929356
9.09742150
E(LUMO) : -0.00173968 au (symmetry 1)
- E(HOMO) : -0.48341902 au (symmetry 2)
------------------------------------------
gap : 0.48167934 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.590 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.979231323509
@ Nuclear repulsion: 9.642857142857
@ Electronic energy: -116.622088466366
@ Final gradient norm: 0.000000998941
Date and time (Linux) : Wed Oct 9 17:13:43 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0002 0.9932 -0.0556 -0.0234 -0.0290 -0.0030 -0.0594
2 Li :s 0.0010 -0.0075 0.1948 0.5427 0.2781 0.2660 -0.8770
3 Li :s 0.0020 -0.0212 -0.0176 -0.0792 -0.4504 -0.1265 -1.1890
4 Li :s -0.0004 0.0020 -0.0956 -0.2868 1.0778 0.4056 2.8557
5 Li :pz 0.0051 -0.1529 0.2619 0.7994 -0.2558 0.2716 0.5984
6 Li :pz -0.0028 0.0832 -0.1278 -0.4512 0.0121 -1.0093 0.3689
7 Li :pz -0.0019 0.0581 -0.1017 -0.3120 -0.3252 1.2207 -0.5818
8 Li :dxx -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584
9 Li :dyy -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584
10 Li :dzz 0.0005 -0.0111 0.0119 0.0368 0.0254 0.0482 0.1117
11 Li :dxx -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472
12 Li :dyy -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472
13 Li :dzz -0.0001 0.0045 -0.0079 -0.0518 -0.0328 -0.1308 -0.4475
14 Li :fxxz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110
15 Li :fyyz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110
16 Li :fzzz 0.0002 -0.0011 0.0016 0.0017 0.0001 0.0330 -0.0106
17 F :s 0.9947 -0.0012 -0.0096 -0.0016 -0.0006 0.0024 0.0023
18 F :s -0.0182 0.0314 0.9361 -0.0705 -0.0266 -0.0485 -0.0098
19 F :s 0.0069 -0.0056 0.0064 0.0163 0.0029 -0.0088 -0.0048
20 F :s -0.0029 0.0526 -0.0346 -0.1873 -0.0374 -0.0442 -0.0338
21 F :pz -0.0006 -0.0183 -0.0256 -0.9203 0.0204 -0.0060 -0.0267
22 F :pz -0.0002 -0.0018 -0.0210 -0.0128 -0.0028 -0.0205 -0.0030
23 F :pz 0.0012 -0.0130 0.0145 0.0040 0.0091 0.0581 0.0633
29 F :dzz 0.0029 -0.0019 0.0097 0.0211 0.0016 -0.0050 -0.0044
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0768 -0.0000 0.0444 0.1299 -0.1468 -0.0000 0.0091
2 Li :s 0.7909 -0.0000 -0.1070 -0.2741 -0.0136 -0.0000 -0.0739
3 Li :s 0.4913 0.0000 0.0468 0.3126 0.6060 0.0000 0.1698
4 Li :s -1.5355 0.0000 0.2122 -1.7718 0.9521 0.0000 -0.1867
5 Li :pz -0.9612 0.0000 1.7122 1.3208 3.1007 -0.0000 1.0204
6 Li :pz 1.9891 -0.0000 -2.7857 -1.3659 -3.0433 0.0000 0.1001
7 Li :pz -0.4045 -0.0000 -0.0075 -0.2706 -0.7570 0.0000 -0.5823
8 Li :dxx -0.0727 -0.1212 -0.1360 -0.1273 0.3337 -0.5980 0.0958
9 Li :dyy -0.0727 0.1212 -0.1360 -0.1273 0.3337 0.5980 0.0958
10 Li :dzz -0.0604 0.0000 0.2013 -0.4510 0.0095 -0.0000 -0.1567
11 Li :dxx 0.3933 0.5816 0.2347 0.5626 -0.5869 0.3865 -0.0720
12 Li :dyy 0.3933 -0.5816 0.2347 0.5626 -0.5869 -0.3865 -0.0720
13 Li :dzz -0.2072 0.0000 -0.7582 0.9131 -0.1395 -0.0000 0.4137
14 Li :fxxz -0.0794 -0.0240 0.0702 0.1101 0.1738 0.2886 -0.4887
15 Li :fyyz -0.0794 0.0240 0.0702 0.1101 0.1738 -0.2886 -0.4887
16 Li :fzzz -0.0964 0.0000 0.1264 0.0662 0.2720 -0.0000 0.2299
17 F :s -0.0031 -0.0000 0.0238 -0.0119 0.0106 -0.0000 0.0265
18 F :s -0.0951 0.0000 0.2593 -0.1284 -0.1343 -0.0000 0.1247
19 F :s -0.0404 -0.0000 -0.1085 0.0157 0.0830 -0.0000 -0.0193
20 F :s 0.3461 -0.0000 0.5119 0.0705 -1.2283 0.0000 -0.8543
21 F :pz 0.0702 -0.0000 0.1539 -0.0034 0.2833 0.0000 -0.2113
22 F :pz 0.0689 0.0000 -0.1439 0.0322 -0.1771 -0.0000 0.0367
23 F :pz -0.0474 -0.0000 0.3770 -0.2614 0.3353 -0.0000 -0.0372
24 F :dxx -0.0039 0.0003 -0.0125 0.0032 0.0071 0.0015 -0.0045
25 F :dyy -0.0039 -0.0003 -0.0125 0.0032 0.0071 -0.0015 -0.0045
26 F :dzz -0.0025 -0.0000 -0.0114 0.0010 0.0040 -0.0000 -0.0038
27 F :dxx -0.0250 0.0039 -0.0795 0.0076 0.0623 -0.0044 -0.0155
28 F :dyy -0.0250 -0.0039 -0.0795 0.0076 0.0623 0.0044 -0.0155
29 F :dzz -0.0414 -0.0000 -0.0797 0.0183 0.0835 -0.0000 0.0001
30 F :fxxz -0.0053 -0.0004 0.0097 -0.0022 0.0123 0.0006 -0.0020
31 F :fyyz -0.0053 0.0004 0.0097 -0.0022 0.0123 -0.0006 -0.0020
32 F :fzzz -0.0045 -0.0000 0.0098 -0.0020 0.0124 0.0000 -0.0022
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000
2 Li :px 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000
3 Li :px 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000
4 Li :dxz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000
5 Li :dxz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000
6 Li :fxxx 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041
7 Li :fxyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124
8 Li :fxzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000
9 F :px -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000
10 F :px -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000
11 F :px -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000
13 F :dxz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000
14 F :fxxx -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001
15 F :fxyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003
16 F :fxzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000
Orbital 8 9 10 11
1 Li :px -3.9113 4.4435 -1.2937 -2.0901
2 Li :px 1.4296 -0.9819 0.5551 1.1344
3 Li :px 1.6794 -2.0872 0.5306 0.7886
4 Li :dxz -1.1646 -0.7375 -0.6202 -0.8290
5 Li :dxz 0.2356 0.1176 -0.4625 0.1081
6 Li :fxxx 0.3178 -0.3160 0.0259 0.0635
7 Li :fxyy 0.3178 -0.3160 0.0259 0.0635
8 Li :fxzz -0.5140 -0.8143 -0.5177 -0.3354
9 F :px 0.2905 0.1529 -0.1958 -0.2572
10 F :px 0.0422 0.0200 -1.5675 0.1079
11 F :px 0.8579 0.6199 2.6324 1.1192
12 F :dxz 0.0186 0.0087 0.0091 0.0042
13 F :dxz -0.0271 -0.0454 0.0459 -1.1170
14 F :fxxx -0.0045 -0.0028 0.1054 -0.0148
15 F :fxyy -0.0045 -0.0028 0.1054 -0.0148
16 F :fxzz -0.0036 -0.0007 0.1055 -0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000
2 Li :py 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000
3 Li :py 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000
4 Li :dyz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000
5 Li :dyz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000
6 Li :fxxy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124
7 Li :fyyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041
8 Li :fyzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000
9 F :py -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000
10 F :py -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000
11 F :py -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000
13 F :dyz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000
14 F :fxxy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003
15 F :fyyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001
16 F :fyzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000
Orbital 8 9 10 11
1 Li :py -3.9113 4.4435 -1.2937 -2.0901
2 Li :py 1.4296 -0.9819 0.5551 1.1344
3 Li :py 1.6794 -2.0872 0.5306 0.7886
4 Li :dyz -1.1646 -0.7375 -0.6202 -0.8290
5 Li :dyz 0.2356 0.1176 -0.4625 0.1081
6 Li :fxxy 0.3178 -0.3160 0.0259 0.0635
7 Li :fyyy 0.3178 -0.3160 0.0259 0.0635
8 Li :fyzz -0.5140 -0.8143 -0.5177 -0.3354
9 F :py 0.2905 0.1529 -0.1958 -0.2572
10 F :py 0.0422 0.0200 -1.5675 0.1079
11 F :py 0.8579 0.6199 2.6324 1.1192
12 F :dyz 0.0186 0.0087 0.0091 0.0042
13 F :dyz -0.0271 -0.0454 0.0459 -1.1170
14 F :fxxy -0.0045 -0.0028 0.1054 -0.0148
15 F :fyyy -0.0045 -0.0028 0.1054 -0.0148
16 F :fyzz -0.0036 -0.0007 0.1055 -0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2424 1.1960 0.8276 -0.1656 0.0459 0.0576
2 Li :dxy 1.1632 -0.7730 -0.4784 0.0345 -0.0264 -0.0094
3 Li :fxyz -0.0480 -0.5771 0.8139 -0.2513 0.0327 0.0907
4 F :dxy 0.0006 -0.0031 0.0098 -0.0103 -0.0242 1.1654
5 F :dxy 0.0078 0.0088 0.0106 1.0418 0.0019 -0.6100
6 F :fxyz -0.0008 -0.0012 0.0005 -0.0012 1.0008 0.0256
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:13:43 2019
Host name : nazare079.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 -26.1165
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4220
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 : -107.2585843785281838
Iter. 1: Coupled cluster CC2 energy : -107.2584076629418490
Iter. 2: Coupled cluster CC2 energy : -107.2616234308369485
Iter. 3: Coupled cluster CC2 energy : -107.2627872838804279
Iter. 4: Coupled cluster CC2 energy : -107.2626597179415739
Iter. 5: Coupled cluster CC2 energy : -107.2626407167041975
Iter. 6: Coupled cluster CC2 energy : -107.2626729659561846
Iter. 7: Coupled cluster CC2 energy : -107.2626760707803726
Iter. 8: Coupled cluster CC2 energy : -107.2626743614273011
Iter. 9: Coupled cluster CC2 energy : -107.2626744406514234
Iter. 10: Coupled cluster CC2 energy : -107.2626743554501303
Iter. 11: Coupled cluster CC2 energy : -107.2626743458414040
CC2 energy converged to within 0.10D-07 is -107.262674345841
Final 2-norm of the CC vector function: 7.67424203D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9792313235
Total MP2 energy: -107.2585843785
Total CC2 energy: -107.2626743458
+--------------------------------------------+
! 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. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2252790961 6.1301560392
2 0.2824344463 7.6854322313
3 0.2885508143 7.8518670720
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.037395249714905
@@ 1 2 -106.980239899582244
@@ 1 3 -106.974123531540684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1088 %
Double Excitation Contribution : 7.8912 %
||T1||/||T2|| : 3.4165
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 | | 0.864336 |
| 1 1 | 2 2 | 30 | | 0.307340 |
| 1 1 | 3 2 | 31 | | -0.202497 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.062455 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063127 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.081631 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.057986 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063127 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.081631 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.057986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191947
Printed all double excitations greater than 0.056182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5618 %
Double Excitation Contribution : 7.4382 %
||T1||/||T2|| : 3.5276
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 | | -0.602975 |
| 2 2 | 2 1 | 58 | | 0.289723 |
| 3 3 | 1 1 | 72 | | 0.602975 |
| 3 3 | 2 1 | 73 | | -0.289723 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064715 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.068925 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064715 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.068925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4189 %
Double Excitation Contribution : 8.5811 %
||T1||/||T2|| : 3.2640
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 | | 0.625155 |
| 2 2 | 2 1 | 58 | | -0.245403 |
| 3 3 | 1 1 | 72 | | 0.625155 |
| 3 3 | 2 1 | 73 | | -0.245403 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064980 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070354 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.068926 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.060448 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.060448 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064980 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.191226
Printed all double excitations greater than 0.058587
--------------------------
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. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2243450886 6.1047404021
2 0.2772792465 7.5451521112
3 0.2810008315 7.6464215883
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.038329257218194
@@ 1 2 -106.985395099294905
@@ 1 3 -106.981673514376283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8346 %
Double Excitation Contribution (+/-): 1.1593 % / 2.0061 %
||T1||/||T2|| : 5.5310
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 | | 0.880240 |
| 1 1 | 2 2 | 30 | | 0.320550 |
| 1 1 | 3 2 | 31 | | -0.205537 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.037856 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.041507 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.037856 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.041507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196809
Printed all double excitations greater than 0.035583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4761 %
Double Excitation Contribution (+/-): 1.0266 % / 1.4973 %
||T1||/||T2|| : 6.2146
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 | | 0.597844 |
| 2 2 | 2 1 | 58 | | -0.317225 |
| 3 3 | 1 1 | 72 | | 0.597844 |
| 3 3 | 2 1 | 73 | | -0.317225 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007051 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007884 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006866 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008610 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011277 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012726 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013162 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.012604 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.013562 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.016284 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016866 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.008538 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008786 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009995 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010405 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.009503 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.010153 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.012030 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.012865 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.013382 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.014311 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007073 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007506 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007051 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007884 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006866 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008610 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011277 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012726 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.013162 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.012604 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.013562 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.016284 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016866 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.008538 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.008786 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009995 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010405 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009503 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010153 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.012030 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.012865 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.013382 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.014311 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007073 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007506 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.015350 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.030156 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015569 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015445 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007466 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023264 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011945 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007192 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008561 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011199 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029422 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025359 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.013282 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027113 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026190 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.014131 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.013424 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011808 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013404 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006735 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018162 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.020383 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025359 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.013282 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018365 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013202 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010334 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.009055 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007417 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007906 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009712 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027113 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.026190 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013202 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010334 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006522 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.014131 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.013424 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.009055 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011808 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013404 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007417 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006735 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018162 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.020383 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007906 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009712 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.015350 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.030156 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015569 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015445 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007466 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023264 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011945 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007192 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008561 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011199 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006437 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007045 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007045 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006437 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007045 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.006355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3245 %
Double Excitation Contribution (+/-): 0.7834 % / 1.8921 %
||T1||/||T2|| : 6.0313
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 | | 0.611138 |
| 2 2 | 2 1 | 58 | | -0.304292 |
| 3 3 | 1 1 | 72 | | -0.611138 |
| 3 3 | 2 1 | 73 | | 0.304292 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.033030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032714
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173441164 5.9142342574
2 0.2915075614 7.9323242525
3 0.2996466876 8.1538011424
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.045330229432381
@@ 2 2 -106.971166784471947
@@ 2 3 -106.963027658282456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0411 %
Double Excitation Contribution : 7.9589 %
||T1||/||T2|| : 3.4007
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 | | 0.863007 |
| 1 2 | 2 1 | 32 | | 0.311764 |
| 1 2 | 3 1 | 33 | | -0.192874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074945 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.091701 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064902 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062672 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.079567 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.056943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.191876
Printed all double excitations greater than 0.056423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2260 %
Double Excitation Contribution : 7.7740 %
||T1||/||T2|| : 3.4443
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 | | 0.851049 |
| 2 1 | 2 2 | 17 | | -0.410085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062024 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083844 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058235 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059463 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082272 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058156 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.058705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192069
Printed all double excitations greater than 0.055764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3736 %
Double Excitation Contribution : 7.6264 %
||T1||/||T2|| : 3.4803
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 | | -0.258009 |
| 1 2 | 2 1 | 32 | | 0.809298 |
| 1 2 | 3 1 | 33 | | 0.360237 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.060735 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.090760 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064036 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.076642 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.056498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.192222
Printed all double excitations greater than 0.055232
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2167868528 5.8990703419
2 0.2904525060 7.9036147356
3 0.2971768289 8.0865928692
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.045887493089225
@@ 2 2 -106.972221839839293
@@ 2 3 -106.965497516952169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1165 %
Double Excitation Contribution (+/-): 0.9128 % / 1.9707 %
||T1||/||T2|| : 5.8035
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 | | 0.879690 |
| 1 2 | 2 1 | 32 | | 0.331058 |
| 1 2 | 4 1 | 34 | | 0.199260 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034321 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.045952 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037219 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.040502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9971 %
Double Excitation Contribution (+/-): 1.0450 % / 1.9578 %
||T1||/||T2|| : 5.6835
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 | | 0.865199 |
| 2 1 | 2 2 | 17 | | -0.429829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.037329 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042094 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038286 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2008 %
Double Excitation Contribution (+/-): 0.8873 % / 1.9119 %
||T1||/||T2|| : 5.8928
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 | | -0.283145 |
| 1 2 | 2 1 | 32 | | 0.812185 |
| 1 2 | 3 1 | 33 | | 0.369861 |
| 1 2 | 4 1 | 34 | | 0.208332 |
| 1 2 | 6 1 | 36 | | -0.202297 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042087 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.033926 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033462
*******************************************************************************
--------------------------
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. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2173441164 5.9142342574
2 0.2915075614 7.9323242525
3 0.2996466876 8.1538011424
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.045330229432381
@@ 3 2 -106.971166784471947
@@ 3 3 -106.963027658282471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0411 %
Double Excitation Contribution : 7.9589 %
||T1||/||T2|| : 3.4007
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 | | 0.863007 |
| 1 3 | 2 1 | 38 | | 0.311764 |
| 1 3 | 3 1 | 39 | | -0.192874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062672 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.079567 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.056943 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074945 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.091701 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.191876
Printed all double excitations greater than 0.056423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2260 %
Double Excitation Contribution : 7.7740 %
||T1||/||T2|| : 3.4443
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 | | 0.851049 |
| 3 1 | 2 2 | 17 | | -0.410085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059463 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082272 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058156 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062024 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083844 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058235 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.058705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192069
Printed all double excitations greater than 0.055764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3736 %
Double Excitation Contribution : 7.6264 %
||T1||/||T2|| : 3.4803
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 | | -0.258009 |
| 1 3 | 2 1 | 38 | | 0.809298 |
| 1 3 | 3 1 | 39 | | 0.360237 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.076642 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.056498 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.060735 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.090760 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.192222
Printed all double excitations greater than 0.055232
*******************************************************************************
--------------------------
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. 38
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2167868528 5.8990703419
2 0.2904525060 7.9036147356
3 0.2971768289 8.0865928692
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.045887493089239
@@ 3 2 -106.972221839839293
@@ 3 3 -106.965497516952169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1165 %
Double Excitation Contribution (+/-): 0.9128 % / 1.9707 %
||T1||/||T2|| : 5.8035
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 | | 0.879690 |
| 1 3 | 2 1 | 38 | | 0.331058 |
| 1 3 | 4 1 | 40 | | 0.199260 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.040502 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034321 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.045952 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9971 %
Double Excitation Contribution (+/-): 1.0450 % / 1.9578 %
||T1||/||T2|| : 5.6835
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 | | 0.865199 |
| 3 1 | 2 2 | 17 | | -0.429829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041726 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037329 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042094 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2008 %
Double Excitation Contribution (+/-): 0.8873 % / 1.9119 %
||T1||/||T2|| : 5.8928
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 | | -0.283145 |
| 1 3 | 2 1 | 38 | | 0.812185 |
| 1 3 | 3 1 | 39 | | 0.369861 |
| 1 3 | 4 1 | 40 | | 0.208332 |
| 1 3 | 6 1 | 42 | | -0.202297 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038268 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042087 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.033926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033462
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2824341636 7.6854245395
2 0.2837055533 7.7200208128
3 0.3586125285 9.7583432958
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.980240182250725
@@ 4 2 -106.978968792561332
@@ 4 3 -106.904061817330742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1657 %
Double Excitation Contribution : 7.8343 %
||T1||/||T2|| : 3.4299
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 | | 0.601733 |
| 2 3 | 2 1 | 29 | | -0.289132 |
| 3 2 | 1 1 | 13 | | 0.601631 |
| 3 2 | 2 1 | 14 | | -0.289081 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.057919 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065251 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.065262 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.057928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.192006
Printed all double excitations greater than 0.055980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4310 %
Double Excitation Contribution : 7.5690 %
||T1||/||T2|| : 3.4945
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 | | -0.604204 |
| 2 3 | 2 1 | 29 | | 0.286476 |
| 3 2 | 1 1 | 13 | | 0.604325 |
| 3 2 | 2 1 | 14 | | -0.286532 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058055 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065022 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.065008 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.058042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.192282
Printed all double excitations greater than 0.055024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0024 %
Double Excitation Contribution : 7.9976 %
||T1||/||T2|| : 3.3917
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 | | 0.297173 |
| 2 3 | 2 1 | 29 | | 0.590601 |
| 3 2 | 1 1 | 13 | | 0.297316 |
| 3 2 | 2 1 | 14 | | 0.590882 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.061673 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.061642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191836
Printed all double excitations greater than 0.056560
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2810031894 7.6464857520
2 0.2834022653 7.7117679282
3 0.3577673554 9.7353449665
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.981671156405255
@@ 4 2 -106.979272080497680
@@ 4 3 -106.904906990406189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3245 %
Double Excitation Contribution (+/-): 0.7834 % / 1.8921 %
||T1||/||T2|| : 6.0313
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 | | 0.611217 |
| 2 3 | 2 1 | 29 | | -0.304299 |
| 3 2 | 1 1 | 13 | | 0.611093 |
| 3 2 | 2 1 | 14 | | -0.304236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006587 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006589 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007009 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007198 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007199 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007011 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.015445 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007369 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023390 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015516 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013657 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008698 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.007767 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010200 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012798 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013760 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.012883 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014126 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.016546 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017466 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010220 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010729 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009745 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010442 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.012348 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.013213 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013728 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014683 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013145 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020862 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.025580 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028900 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012979 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.014858 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.012873 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013498 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006709 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006895 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019567 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020553 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.008052 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008693 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006824 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007250 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009467 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009714 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012068 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008084 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.006903 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006893 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008763 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008819 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.007184 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008185 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007106 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.008829 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.011591 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.007183 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008183 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007105 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008827 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011589 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017532 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023551 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032616 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.016995 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010291 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012801 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013762 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.012886 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.014129 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.016550 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.017470 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010222 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010732 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.009747 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.010444 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.012351 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.013216 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023555 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032623 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.016998 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.015448 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007371 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023394 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.008054 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008695 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010294 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013661 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008700 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.007769 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010202 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.013731 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.014686 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015519 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006825 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007252 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020866 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028907 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.014861 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013501 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006896 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.020557 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017535 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013149 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009469 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012072 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008086 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006894 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008820 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.025585 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009717 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012982 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.012876 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.006904 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006711 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.019571 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.006543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1887 %
Double Excitation Contribution (+/-): 0.8137 % / 1.9976 %
||T1||/||T2|| : 5.8797
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 | | -0.618957 |
| 2 3 | 2 1 | 29 | | 0.294504 |
| 3 2 | 1 1 | 13 | | 0.619088 |
| 3 2 | 2 1 | 14 | | -0.294564 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007117 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007117 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007115 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007115 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.015714 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007494 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023780 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.016155 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013706 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008746 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.007603 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009925 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013033 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013997 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.013106 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.014378 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.016820 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017744 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010392 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010906 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009889 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010600 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.012552 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.013429 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.013939 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.014909 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013798 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021519 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.026592 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029514 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013433 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015101 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.013226 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013598 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006978 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006982 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.019990 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.020788 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007864 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008470 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007050 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009808 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009872 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.011856 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008099 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.006988 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008621 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008433 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | -0.007293 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008311 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007214 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.008959 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.011766 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.007295 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008313 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007215 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.008961 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.011768 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.020253 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024997 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033504 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.017460 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009208 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011381 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013030 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013994 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013103 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.014375 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016816 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017740 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.010390 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010904 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009887 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010598 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.012549 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.013427 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024992 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033496 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017456 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.015711 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007493 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023776 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007862 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008469 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009208 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.011379 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013704 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008744 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.007602 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.009923 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.013936 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.014906 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.016153 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007049 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021515 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.029507 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015098 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013595 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.006981 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.020784 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.020251 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.013795 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009806 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.011853 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008098 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008432 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.026586 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.009870 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013429 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.013224 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.006987 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.006977 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.019986 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.006707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0413 %
Double Excitation Contribution (+/-): 0.9223 % / 2.0364 %
||T1||/||T2|| : 5.7271
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 | | 0.316248 |
| 2 3 | 2 1 | 29 | | 0.598609 |
| 3 2 | 1 1 | 13 | | 0.316416 |
| 3 2 | 2 1 | 14 | | 0.598937 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007025 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007020 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008114 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013493 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009295 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.030970 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.016867 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015424 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022306 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007512 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007730 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008182 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008883 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.008921 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009278 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007316 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007819 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.007292 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007865 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025557 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012987 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016530 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017371 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.009041 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007540 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007051 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010942 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012012 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.011984 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013372 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011959 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013058 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.016178 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.017441 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009628 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010105 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009986 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010765 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.011684 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.012510 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.013737 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.014689 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016818 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019387 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.024662 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.027336 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.010290 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.015143 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012970 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013606 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.018522 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.019555 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010584 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014865 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019577 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009004 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.006897 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007889 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.006968 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008607 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011292 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018748 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021782 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.007508 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.007726 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008178 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008879 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.008917 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009274 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007312 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007814 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014857 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019567 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009000 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008110 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013485 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.011977 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013364 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011952 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.013049 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.016167 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.017430 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009622 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010099 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009980 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010759 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018744 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021771 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.030950 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.016855 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015415 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022295 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.007288 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007860 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009288 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.006893 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007885 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.006964 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008603 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011286 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.011678 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.012504 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.013731 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.014682 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012979 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017363 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007537 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007047 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012005 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010576 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025545 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016813 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019378 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.027319 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.015132 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013599 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.019546 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016522 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.024645 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.009037 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.010283 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012962 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010935 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.018513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197019
Printed all double excitations greater than 0.006880
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 : -107.2626743458414040
Iter. 1: Coupled cluster CCSD energy : -107.2514529991930630
Iter. 2: Coupled cluster CCSD energy : -107.2544854745564322
Iter. 3: Coupled cluster CCSD energy : -107.2561167777291899
Iter. 4: Coupled cluster CCSD energy : -107.2559623195680132
Iter. 5: Coupled cluster CCSD energy : -107.2559127313027858
Iter. 6: Coupled cluster CCSD energy : -107.2559016626373847
Iter. 7: Coupled cluster CCSD energy : -107.2558928389305919
Iter. 8: Coupled cluster CCSD energy : -107.2558881841797813
Iter. 9: Coupled cluster CCSD energy : -107.2558887080423204
Iter. 10: Coupled cluster CCSD energy : -107.2558887466018263
Iter. 11: Coupled cluster CCSD energy : -107.2558888381011855
Iter. 12: Coupled cluster CCSD energy : -107.2558888515286100
Iter. 13: Coupled cluster CCSD energy : -107.2558888324743833
Iter. 14: Coupled cluster CCSD energy : -107.2558888182671666
Iter. 15: Coupled cluster CCSD energy : -107.2558888157284258
CCSD energy converged to within 0.10D-07 is -107.255888815728
Final 2-norm of the CC vector function: 6.89057878D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2626743458
Total CCSD energy: -107.2558888157
+--------------------------------------------+
! 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 0.2655663270 7.2264273572
2 0.3127343899 8.5099356379
3 0.3291958685 8.9578752586
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.990322488730314
@@ 1 2 -106.943154425878078
@@ 1 3 -106.926692947207940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3709 %
Double Excitation Contribution : 4.6291 %
||T1||/||T2|| : 4.5390
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 | | 0.855954 |
| 1 1 | 2 2 | 30 | | 0.349088 |
| 1 1 | 3 2 | 31 | | -0.204297 |
| 1 1 | 4 2 | 32 | | 0.208780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.047165 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | 0.045057 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.052211 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.046939 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.052211 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.046939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195316
Printed all double excitations greater than 0.043031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2823 %
Double Excitation Contribution : 4.7177 %
||T1||/||T2|| : 4.4941
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 | | -0.579976 |
| 2 2 | 2 1 | 58 | | 0.334797 |
| 3 3 | 1 1 | 72 | | 0.579976 |
| 3 3 | 2 1 | 73 | | -0.334797 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.050043 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.050043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1237 %
Double Excitation Contribution : 4.8763 %
||T1||/||T2|| : 4.4167
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 | | 0.630390 |
| 2 2 | 2 1 | 58 | | -0.257300 |
| 3 3 | 1 1 | 72 | | 0.630390 |
| 3 3 | 2 1 | 73 | | -0.257300 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.050650 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.045580 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.050650 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.045580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195063
Printed all double excitations greater than 0.044165
--------------------------
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 0.2632619661 7.1637225078
2 0.3034924184 8.2584488020
3 0.3093937663 8.4190326460
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.992626849615320
@@ 1 2 -106.952396397326240
@@ 1 3 -106.946495049463934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3639 %
Double Excitation Contribution (+/-): 0.4839 % / 1.1522 %
||T1||/||T2|| : 7.7538
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 | | 0.856596 |
| 1 1 | 2 2 | 30 | | 0.360406 |
| 1 1 | 3 2 | 31 | | -0.204620 |
| 1 1 | 4 2 | 32 | | 0.231151 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.026216 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.026216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6155 %
Double Excitation Contribution (+/-): 0.4969 % / 0.8875 %
||T1||/||T2|| : 8.4398
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 | | 0.557152 |
| 2 2 | 2 1 | 58 | | -0.359976 |
| 3 3 | 1 1 | 72 | | 0.557152 |
| 3 3 | 2 1 | 73 | | -0.359976 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006008 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005485 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005615 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008968 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005565 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.006680 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.007428 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005071 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006835 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.007601 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010064 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011191 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007131 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007780 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006456 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007368 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006052 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007006 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005114 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007970 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009436 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005512 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008989 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010716 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006333 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007330 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006008 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005485 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005615 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008968 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005565 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006680 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.007428 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005071 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006835 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007601 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.010064 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011191 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007131 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007780 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.006456 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.007368 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.006052 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007006 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.005114 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007970 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.009436 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.005512 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008989 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010716 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.006333 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.007330 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007780 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.018628 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.010391 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013050 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006345 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019986 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009374 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.005634 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008609 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011941 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005813 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014072 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014347 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.006211 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.016672 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.014775 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.009356 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008090 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008622 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009857 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.004944 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012805 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015176 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014347 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.006211 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.013324 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011817 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007378 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.008087 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006388 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006589 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007634 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008880 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.016672 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.014775 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011817 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007378 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.008726 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.009356 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.008090 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008087 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008622 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009857 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006388 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006589 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.004944 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.012805 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015176 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007634 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008880 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007780 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.018628 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.010391 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013050 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006345 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019986 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009374 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.005634 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008609 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011941 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005813 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006536 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007093 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007093 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006536 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007093 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5231 %
Double Excitation Contribution (+/-): 0.3346 % / 1.1423 %
||T1||/||T2|| : 8.1675
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 | | 0.577265 |
| 2 2 | 2 1 | 58 | | -0.349925 |
| 3 3 | 1 1 | 72 | | -0.577265 |
| 3 3 | 2 1 | 73 | | 0.349925 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006428 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005858 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005678 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009426 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005583 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.006645 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.007776 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005047 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006920 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.008150 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010064 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011756 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006503 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007812 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.006527 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.007713 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.006178 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007329 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.005104 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008139 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009836 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005407 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009165 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011155 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005966 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007210 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006428 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005858 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005678 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009426 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005583 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006645 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.007776 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.005047 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.006920 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008150 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010064 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.011756 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006503 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007812 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.006527 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.007713 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006178 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007329 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005104 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008139 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009836 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005407 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009165 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011155 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005966 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007210 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008457 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019826 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011000 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013641 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006651 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020837 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009582 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.005693 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008538 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011729 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005169 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.016754 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.005860 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.016898 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.013588 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.019926 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.007301 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.011290 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008566 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010835 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005317 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013085 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016105 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.005860 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.016898 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.015066 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006501 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013325 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.009077 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.005659 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007393 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007126 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009051 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.013588 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.019926 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006501 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013325 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009239 |
| 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | 0.004881 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.007301 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011290 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.009077 |
| 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | 0.004881 |
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.004940 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008566 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.010835 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.005659 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007393 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.005317 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013085 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016105 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007126 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009051 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.008457 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019826 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.011000 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013641 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006651 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020837 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009582 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005693 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008538 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011729 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005169 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006788 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007356 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007245 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006788 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007245 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.004861
*******************************************************************************
--------------------------
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 0.2514824944 6.8431867779
2 0.3282931417 8.9333108122
3 0.3323780350 9.0444664142
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.004406321301360
@@ 2 2 -106.927595674030655
@@ 2 3 -106.923510780697029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1483 %
Double Excitation Contribution : 4.8517 %
||T1||/||T2|| : 4.4285
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 | | 0.857805 |
| 1 2 | 2 1 | 32 | | 0.346622 |
| 1 2 | 4 1 | 34 | | 0.214757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.045838 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.066413 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.061700 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.052214 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.046702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
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 | | 0.811985 |
| 2 1 | 2 2 | 17 | | -0.480468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.051612 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045498 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.049984 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.044992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3154 %
Double Excitation Contribution : 4.6846 %
||T1||/||T2|| : 4.5107
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 | | -0.288459 |
| 1 2 | 2 1 | 32 | | 0.775802 |
| 1 2 | 3 1 | 33 | | 0.409733 |
| 1 2 | 6 1 | 36 | | -0.212355 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.062137 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058722 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.047825 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043288
*******************************************************************************
--------------------------
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 0.2488632809 6.7719143513
2 0.3259119576 8.8685154981
3 0.3285453544 8.9401738699
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.007025534866472
@@ 2 2 -106.929976858084999
@@ 2 3 -106.927343461292850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4096 %
Double Excitation Contribution (+/-): 0.3983 % / 1.1922 %
||T1||/||T2|| : 7.8661
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 | | 0.857431 |
| 1 2 | 2 1 | 32 | | 0.371246 |
| 1 2 | 4 1 | 34 | | 0.239265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.032430 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.030638 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.026241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4439 %
Double Excitation Contribution (+/-): 0.4294 % / 1.1267 %
||T1||/||T2|| : 7.9539
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 | | 0.813322 |
| 2 1 | 2 2 | 17 | | -0.501733 |
| 2 1 | 3 2 | 18 | | 0.206429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025159 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4640 %
Double Excitation Contribution (+/-): 0.3812 % / 1.1549 %
||T1||/||T2|| : 8.0064
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 | | -0.329291 |
| 1 2 | 2 1 | 32 | | 0.760497 |
| 1 2 | 3 1 | 33 | | 0.418796 |
| 1 2 | 4 1 | 34 | | 0.213591 |
| 1 2 | 6 1 | 36 | | -0.243365 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.028416 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024787
*******************************************************************************
--------------------------
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 0.2514824944 6.8431867779
2 0.3282931417 8.9333108122
3 0.3323780350 9.0444664142
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.004406321301374
@@ 3 2 -106.927595674030655
@@ 3 3 -106.923510780697043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1483 %
Double Excitation Contribution : 4.8517 %
||T1||/||T2|| : 4.4285
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 | | 0.857805 |
| 1 3 | 2 1 | 38 | | 0.346622 |
| 1 3 | 4 1 | 40 | | 0.214757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.052214 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.046702 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.045838 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.066413 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.061700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3968 %
Double Excitation Contribution : 4.6032 %
||T1||/||T2|| : 4.5524
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 | | 0.811985 |
| 3 1 | 2 2 | 17 | | -0.480468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.049984 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.044992 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.051612 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.195343
Printed all double excitations greater than 0.042910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3154 %
Double Excitation Contribution : 4.6846 %
||T1||/||T2|| : 4.5107
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 | | -0.288459 |
| 1 3 | 2 1 | 38 | | 0.775802 |
| 1 3 | 3 1 | 39 | | 0.409733 |
| 1 3 | 6 1 | 42 | | -0.212355 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.047825 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045018 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.062137 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.195259
Printed all double excitations greater than 0.043288
*******************************************************************************
--------------------------
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 0.2488632809 6.7719143513
2 0.3259119576 8.8685154981
3 0.3285453544 8.9401738699
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.007025534866486
@@ 3 2 -106.929976858084999
@@ 3 3 -106.927343461292864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4096 %
Double Excitation Contribution (+/-): 0.3983 % / 1.1922 %
||T1||/||T2|| : 7.8661
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 | | 0.857431 |
| 1 3 | 2 1 | 38 | | 0.371246 |
| 1 3 | 4 1 | 40 | | 0.239265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.026241 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.032430 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.030638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4439 %
Double Excitation Contribution (+/-): 0.4294 % / 1.1267 %
||T1||/||T2|| : 7.9539
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 | | 0.813322 |
| 3 1 | 2 2 | 17 | | -0.501733 |
| 3 1 | 3 2 | 18 | | 0.206429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025117 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4640 %
Double Excitation Contribution (+/-): 0.3812 % / 1.1549 %
||T1||/||T2|| : 8.0064
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 | | -0.329291 |
| 1 3 | 2 1 | 38 | | 0.760497 |
| 1 3 | 3 1 | 39 | | 0.418796 |
| 1 3 | 4 1 | 40 | | 0.213591 |
| 1 3 | 6 1 | 42 | | -0.243365 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.028416 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024787
*******************************************************************************
--------------------------
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 0.3127336190 8.5099146623
2 0.3140447468 8.5455922639
3 0.3942865851 10.7290837560
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.943155196718195
@@ 4 2 -106.941844068942373
@@ 4 3 -106.861602230629231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1005 %
Double Excitation Contribution : 4.8995 %
||T1||/||T2|| : 4.4057
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 | | 0.579419 |
| 2 3 | 2 1 | 29 | | -0.334475 |
| 3 2 | 1 1 | 13 | | 0.579418 |
| 3 2 | 2 1 | 14 | | -0.334474 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045229 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.045229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3441 %
Double Excitation Contribution : 4.6559 %
||T1||/||T2|| : 4.5253
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 | | -0.581449 |
| 2 3 | 2 1 | 29 | | 0.333155 |
| 3 2 | 1 1 | 13 | | 0.581445 |
| 3 2 | 2 1 | 14 | | -0.333153 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.044511 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.044511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2409 %
Double Excitation Contribution : 4.7591 %
||T1||/||T2|| : 4.4735
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 | | 0.361188 |
| 2 3 | 2 1 | 29 | | 0.563226 |
| 3 2 | 1 1 | 13 | | 0.361284 |
| 3 2 | 2 1 | 14 | | 0.563377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | -0.013267 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | -0.013263 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.009074 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.009172 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | 0.014350 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014240 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.009170 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014236 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.009072 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.014346 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.016515 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027630 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011764 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.043189 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.026136 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.027831 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.012688 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.040152 |
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.009286 |
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | 0.010776 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | -0.011300 |
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.009100 |
| 4 1 1 1 | 3 5 2 2 | 9 33 | 5449 | -0.009010 |
| 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | 0.009601 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.009173 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.011575 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013639 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.010206 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.013370 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.013478 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.011893 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.022797 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.010203 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012162 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021542 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | -0.015336 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015013 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.023618 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | 0.014720 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015099 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.018730 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.022513 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.014487 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.027018 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.034930 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.021763 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.021948 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.010161 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030685 |
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | 0.010426 |
| 3 1 2 1 | 8 5 1 2 | 20 33 | 5460 | -0.009075 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.012133 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.012136 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.013714 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.015940 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028270 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.014067 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.012417 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | -0.011658 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.018418 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.018248 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.031193 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | -0.009171 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.011572 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013635 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | 0.010203 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.013366 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.015935 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.028262 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.014063 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.016510 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027622 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | -0.015332 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015009 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.023611 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | 0.014716 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.015095 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.018243 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.031186 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.043177 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.026130 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.027824 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.012685 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.040141 |
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.009283 |
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | 0.010775 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | -0.011298 |
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.009097 |
| 4 2 1 2 | 6 8 2 1 | 12 64 | 6754 | -0.009007 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.013474 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011761 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.012414 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | -0.011655 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.018413 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.018725 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.022507 |
| 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | 0.009599 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.011890 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.022790 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.010200 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012159 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021536 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013711 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.014483 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.027011 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.034920 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.021758 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.021942 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.010158 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030677 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | 0.010423 |
| 2 2 3 2 | 8 7 1 1 | 35 63 | 6735 | -0.009073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195183
Printed all double excitations greater than 0.008726
*******************************************************************************
--------------------------
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 0.3093912229 8.4189634378
2 0.3135715037 8.5327146655
3 0.3929470130 10.6926321452
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.946497592817906
@@ 4 2 -106.942317311990521
@@ 4 3 -106.862941802719064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5231 %
Double Excitation Contribution (+/-): 0.3346 % / 1.1423 %
||T1||/||T2|| : 8.1675
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 | | 0.577259 |
| 2 3 | 2 1 | 29 | | -0.349929 |
| 3 2 | 1 1 | 13 | | 0.577262 |
| 3 2 | 2 1 | 14 | | -0.349929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006789 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006789 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007246 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007356 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007356 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007246 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013826 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006619 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020899 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007435 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012739 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008007 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008837 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011870 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005135 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005117 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006644 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007775 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006920 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008149 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010065 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011756 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006528 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007714 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006178 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007330 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008140 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009836 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009165 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011155 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005859 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011343 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013589 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017753 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007302 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.009868 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008565 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010649 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005350 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013086 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016042 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005048 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006503 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007812 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005104 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.005407 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005967 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007211 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006782 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006501 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010169 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.006762 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005659 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.007095 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007127 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008911 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006428 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005858 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005678 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009426 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006428 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005858 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005678 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009426 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009318 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014013 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.021996 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.012421 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005583 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.004869 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008287 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.006643 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.007775 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.006920 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008149 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010065 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011756 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.006528 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007714 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.006178 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.007330 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008140 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009836 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014013 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.021995 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.012421 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013826 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006619 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020899 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.005048 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006503 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007812 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.005104 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.004869 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008287 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012739 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.008007 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008837 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011870 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005135 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005117 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009165 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011155 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007435 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005583 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.005407 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005967 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007211 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011343 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017753 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.009868 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010649 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005350 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016042 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009318 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.005859 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006782 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010169 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.006762 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.007095 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008911 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013589 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006501 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.007302 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008565 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005659 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013086 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.004861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4450 %
Double Excitation Contribution (+/-): 0.3476 % / 1.2074 %
||T1||/||T2|| : 7.9567
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 | | -0.589649 |
| 2 3 | 2 1 | 29 | | 0.339456 |
| 3 2 | 1 1 | 13 | | 0.589650 |
| 3 2 | 2 1 | 14 | | -0.339457 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006958 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006958 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007438 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007438 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007438 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007438 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014211 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006794 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021421 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007727 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013005 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.008161 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008714 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011592 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005518 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006768 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007917 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007037 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008313 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010237 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011957 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.006652 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007856 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.006266 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007454 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008305 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010030 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009320 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.011354 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006270 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011738 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014317 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018250 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007683 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010110 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008967 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010827 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005465 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013591 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016308 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006277 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007540 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.005201 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005742 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006951 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006853 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006641 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010009 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.006730 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005821 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006857 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007111 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008507 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006571 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005991 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005792 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009619 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006571 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005991 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005792 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009619 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011151 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015277 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022917 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.012959 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005399 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007121 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009422 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006768 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007917 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007037 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.008313 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010237 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011957 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.006652 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.007856 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.006266 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007454 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008305 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010030 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.015277 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022917 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.012959 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014211 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006794 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.021421 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006277 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.007540 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007121 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.009422 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013005 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008161 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008714 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011592 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005518 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009320 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.011354 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.007727 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005399 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005201 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005742 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006951 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011738 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018250 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010110 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010827 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005465 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016308 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011151 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006270 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006853 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010009 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.006730 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006857 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008507 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014317 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006641 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.007683 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008967 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005821 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013590 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198439
Printed all double excitations greater than 0.004988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4269 %
Double Excitation Contribution (+/-): 0.3869 % / 1.1862 %
||T1||/||T2|| : 7.9101
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 | | 0.384637 |
| 2 3 | 2 1 | 29 | | 0.558403 |
| 3 2 | 1 1 | 13 | | 0.384599 |
| 3 2 | 2 1 | 14 | | 0.558341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006566 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006567 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007014 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007120 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007121 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007015 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008909 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014678 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021131 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012081 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013630 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006255 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019879 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005560 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.005252 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.006102 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006335 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007250 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.005399 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.005954 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007075 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.005829 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007162 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013538 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008526 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011229 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012335 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.006747 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.006181 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005435 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006638 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009522 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011454 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006262 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.007669 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006374 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007472 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.009811 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011782 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.006113 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.007331 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006343 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007517 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.007623 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.009313 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009191 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.011207 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009222 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010214 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.013499 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.016997 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005476 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009767 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008490 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010682 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012257 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015182 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006449 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006448 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006222 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010237 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015207 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.008093 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006164 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005760 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005493 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009134 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010594 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012908 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.005253 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.006102 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006336 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007251 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.005400 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.005955 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007075 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010238 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015209 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.008094 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008910 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014680 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006263 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007670 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006375 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007473 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009812 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011783 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.006114 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.007332 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006344 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007518 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010596 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.012910 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021133 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012082 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013631 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006255 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019881 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005560 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.005829 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007162 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006165 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005761 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005494 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009135 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.007624 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.009314 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009192 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.011208 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008527 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012337 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.006182 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006639 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011456 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006222 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013539 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009223 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010215 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.016999 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009768 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010683 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015183 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011230 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.013501 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.006747 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005477 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005435 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008491 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009523 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.005017
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 : -107.2558888157284258
Iter. 1: Coupled cluster CC3 energy : -107.2649353483632666
Iter. 2: Coupled cluster CC3 energy : -107.2643434754401426
Iter. 3: Coupled cluster CC3 energy : -107.2644508034240260
Iter. 4: Coupled cluster CC3 energy : -107.2645180429747001
Iter. 5: Coupled cluster CC3 energy : -107.2645258008907803
Iter. 6: Coupled cluster CC3 energy : -107.2645194108615669
Iter. 7: Coupled cluster CC3 energy : -107.2645199079482836
Iter. 8: Coupled cluster CC3 energy : -107.2645205428396054
Iter. 9: Coupled cluster CC3 energy : -107.2645203632607291
Iter. 10: Coupled cluster CC3 energy : -107.2645204276650617
Iter. 11: Coupled cluster CC3 energy : -107.2645204335242397
CC3 energy converged to within 0.10D-07 is -107.264520433524
Final 2-norm of the CC vector function: 9.78852990D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2558888157
Total CC3 energy: -107.2645204335
+--------------------------------------------+
! 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= 0.329196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2613483181 7.1116494956
2 0.3121488811 8.4940031347
3 0.3254782201 8.8567128982
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.003172115453978
@@ 1 2 -106.952371552410071
@@ 1 3 -106.939042213458990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9471 %
Double Excitation Contribution : 9.0529 %
||T1||/||T2|| : 3.1696
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 | | 0.837322 |
| 1 1 | 2 2 | 30 | | 0.334460 |
| 1 1 | 3 2 | 31 | | -0.207831 |
| 1 1 | 4 2 | 32 | | 0.201416 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065807 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068392 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.088666 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068392 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.088666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190732
Printed all double excitations greater than 0.060176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0552 %
Double Excitation Contribution : 7.9448 %
||T1||/||T2|| : 3.4040
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 | | -0.568721 |
| 2 2 | 2 1 | 58 | | 0.331319 |
| 3 3 | 1 1 | 72 | | 0.568721 |
| 3 3 | 2 1 | 73 | | -0.331319 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065363 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.070667 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065363 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.191891
Printed all double excitations greater than 0.056373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6084 %
Double Excitation Contribution : 9.3916 %
||T1||/||T2|| : 3.1061
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 | | 0.609809 |
| 2 2 | 2 1 | 58 | | -0.266510 |
| 3 3 | 1 1 | 72 | | 0.609809 |
| 3 3 | 2 1 | 73 | | -0.266510 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066929 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.073287 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.069596 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.064142 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.064142 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066929 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.073287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.190377
Printed all double excitations greater than 0.061291
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= 0.325478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261358 7.111926
2 0.312155 8.494174
3 0.325487 8.856963
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.939033013903043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9621 %
Double Excitation Contribution : 9.0379 %
||T1||/||T2|| : 3.1725
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 | | 0.837395 |
| 1 1 | 2 2 | 30 | | 0.334484 |
| 1 1 | 3 2 | 31 | | -0.207845 |
| 1 1 | 4 2 | 32 | | 0.201430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065763 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068285 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.088561 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068285 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.088561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0642 %
Double Excitation Contribution : 7.9358 %
||T1||/||T2|| : 3.4060
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 | | -0.568775 |
| 2 2 | 2 1 | 58 | | 0.331300 |
| 3 3 | 1 1 | 72 | | 0.568775 |
| 3 3 | 2 1 | 73 | | -0.331300 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065299 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.070623 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065299 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.191900
Printed all double excitations greater than 0.056341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6237 %
Double Excitation Contribution : 9.3763 %
||T1||/||T2|| : 3.1089
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 | | 0.609856 |
| 2 2 | 2 1 | 58 | | -0.266544 |
| 3 3 | 1 1 | 72 | | 0.609856 |
| 3 3 | 2 1 | 73 | | -0.266544 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.066851 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.073225 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.069475 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.064069 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.064069 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.066851 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.073225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.190393
Printed all double excitations greater than 0.061241
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= 0.312155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261396 7.112939
2 0.312159 8.494273
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.952361640614896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0152 %
Double Excitation Contribution : 8.9848 %
||T1||/||T2|| : 3.1828
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 | | 0.837651 |
| 1 1 | 2 2 | 30 | | 0.334578 |
| 1 1 | 3 2 | 31 | | -0.207883 |
| 1 1 | 4 2 | 32 | | 0.201478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065609 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067905 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.088187 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067905 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.088187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190804
Printed all double excitations greater than 0.059949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0956 %
Double Excitation Contribution : 7.9044 %
||T1||/||T2|| : 3.4134
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 | | -0.568921 |
| 2 2 | 2 1 | 58 | | 0.331286 |
| 3 3 | 1 1 | 72 | | 0.568921 |
| 3 3 | 2 1 | 73 | | -0.331286 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065066 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.070447 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065066 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.070447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.191933
Printed all double excitations greater than 0.056229
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261549 7.117115
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261549 7.117121
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.002971026899033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2051 %
Double Excitation Contribution : 8.7949 %
||T1||/||T2|| : 3.2203
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 | | 0.838403 |
| 1 1 | 2 2 | 30 | | 0.335227 |
| 1 1 | 3 2 | 31 | | -0.207783 |
| 1 1 | 4 2 | 32 | | 0.201927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.065051 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066509 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.086821 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066509 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.086821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
--------------------------
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= 0.309394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2597403574 7.0678946593
2 0.3046608164 8.2902425295
3 0.3096607421 8.4262974270
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.004780076151093
@@ 1 2 -106.959859617096157
@@ 1 3 -106.954859691463625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4281 %
Double Excitation Contribution (+/-): 1.2753 % / 2.2967 %
||T1||/||T2|| : 5.1958
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 | | 0.852617 |
| 1 1 | 2 2 | 30 | | 0.349682 |
| 1 1 | 3 2 | 31 | | -0.211336 |
| 1 1 | 4 2 | 32 | | 0.223820 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040267 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044880 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040267 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4978 %
Double Excitation Contribution (+/-): 1.0795 % / 1.4227 %
||T1||/||T2|| : 6.2422
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 | | 0.557491 |
| 2 2 | 2 1 | 58 | | -0.357181 |
| 3 3 | 1 1 | 72 | | 0.557491 |
| 3 3 | 2 1 | 73 | | -0.357181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007400 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006382 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009670 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006502 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012173 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012715 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007244 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008045 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011221 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011956 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015099 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016050 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010068 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010583 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008790 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009649 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007843 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008831 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009110 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010631 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010057 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011860 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007047 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.008044 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007400 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006382 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009670 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006502 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012173 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012715 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007244 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008045 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011221 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011956 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015099 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016050 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.010068 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.010583 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008790 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009649 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007843 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008831 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009110 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010631 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010057 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011860 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007047 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.008044 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012551 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027319 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015018 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015725 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007375 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022102 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013382 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007756 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010256 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013021 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028679 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027397 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011260 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027875 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023872 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015701 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012858 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011230 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012499 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014540 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017172 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027397 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011260 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023475 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018456 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011542 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.012466 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.006674 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008026 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008242 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008339 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009878 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027875 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023872 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018456 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011542 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011394 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015701 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012858 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.012466 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006674 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011230 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012499 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008026 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008242 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014540 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017172 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008339 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009878 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012551 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027319 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015018 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015725 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007375 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022102 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013382 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007756 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010256 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013021 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006934 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007586 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007586 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006934 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007586 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.006327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3289 %
Double Excitation Contribution (+/-): 0.6381 % / 2.0330 %
||T1||/||T2|| : 6.0364
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 | | 0.574581 |
| 2 2 | 2 1 | 58 | | -0.347702 |
| 3 3 | 1 1 | 72 | | -0.574581 |
| 3 3 | 2 1 | 73 | | 0.347702 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007890 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006811 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010130 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012329 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013270 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006805 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008044 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011405 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.012758 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015215 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016809 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.009392 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010674 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008906 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010076 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007997 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009221 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009271 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011053 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010210 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012315 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006669 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007965 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007890 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006811 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010130 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.012329 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013270 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006805 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008044 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011405 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.012758 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.015215 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.016809 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009392 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.010674 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008906 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.010076 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007997 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009221 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009271 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011053 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.010210 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012315 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006669 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007965 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013524 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028921 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015829 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016394 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007708 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022966 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013706 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007855 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010239 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012865 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.031494 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011320 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029978 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023203 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.031285 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012283 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.017779 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011224 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013586 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014981 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017971 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011320 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029978 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024903 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010793 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019750 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.013307 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007357 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009047 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008092 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009812 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.023203 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.031285 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010793 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019750 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.011543 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012283 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017779 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.013307 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.011224 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.013586 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007357 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009047 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014981 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017971 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008092 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009812 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013524 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028921 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.015829 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.016394 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.007708 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022966 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013706 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007855 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010239 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012865 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007169 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007831 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007728 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007169 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007728 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006537
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= 0.309661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259744 7.067982
2 0.304663 8.290306
3 0.309663 8.426361
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.954857339826020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4281 %
Double Excitation Contribution (+/-): 1.2753 % / 2.2967 %
||T1||/||T2|| : 5.1958
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 | | 0.852617 |
| 1 1 | 2 2 | 30 | | 0.349682 |
| 1 1 | 3 2 | 31 | | -0.211336 |
| 1 1 | 4 2 | 32 | | 0.223820 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040267 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044880 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040267 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4978 %
Double Excitation Contribution (+/-): 1.0795 % / 1.4227 %
||T1||/||T2|| : 6.2422
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 | | 0.557491 |
| 2 2 | 2 1 | 58 | | -0.357181 |
| 3 3 | 1 1 | 72 | | 0.557491 |
| 3 3 | 2 1 | 73 | | -0.357181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007400 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006382 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009670 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006502 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012173 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012715 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007244 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008045 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011221 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011956 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015099 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016050 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010068 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010583 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008790 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009649 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007843 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008831 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009110 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010631 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010057 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011860 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007047 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.008044 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007400 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006382 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009670 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006502 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012173 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012715 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007244 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008045 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011221 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011956 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015099 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016050 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.010068 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.010583 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008790 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009649 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007843 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008831 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009110 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010631 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010057 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011860 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007047 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.008044 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012551 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027319 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015018 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015725 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007375 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022102 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013382 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007756 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010256 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013021 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028679 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027397 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011260 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027875 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023872 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015701 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012858 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011230 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012499 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014540 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017172 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027397 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011260 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023475 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018456 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011542 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.012466 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.006674 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008026 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008242 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008339 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009878 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027875 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023872 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018456 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011542 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011394 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015701 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012858 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.012466 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006674 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011230 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012499 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008026 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008242 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014540 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017172 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008339 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009878 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012551 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027319 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015018 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015725 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007375 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022102 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013382 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007756 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010256 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013021 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006934 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007586 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007586 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006934 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007586 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197482
Printed all double excitations greater than 0.006327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3289 %
Double Excitation Contribution (+/-): 0.6381 % / 2.0330 %
||T1||/||T2|| : 6.0364
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 | | 0.574581 |
| 2 2 | 2 1 | 58 | | -0.347702 |
| 3 3 | 1 1 | 72 | | -0.574581 |
| 3 3 | 2 1 | 73 | | 0.347702 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007890 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006811 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010130 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012329 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.013270 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006805 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008044 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011405 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.012758 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015215 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016809 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.009392 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010674 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008906 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010076 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007997 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009221 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009271 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011053 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010210 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012315 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.006669 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007965 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007890 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006811 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010130 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.012329 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.013270 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.006805 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.008044 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.011405 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.012758 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.015215 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.016809 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009392 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.010674 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008906 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.010076 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.007997 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009221 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009271 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011053 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.010210 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012315 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006669 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007965 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013524 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028921 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015829 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016394 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007708 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022966 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013706 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007855 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010239 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012865 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.031494 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.011320 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.029978 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023203 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.031285 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012283 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.017779 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011224 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013586 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014981 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017971 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.011320 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.029978 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024903 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010793 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.019750 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.013307 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007357 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.009047 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008092 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009812 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.023203 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.031285 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.010793 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.019750 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.011543 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.012283 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017779 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.013307 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.011224 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.013586 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007357 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.009047 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.014981 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.017971 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008092 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.009812 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013524 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028921 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.015829 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.016394 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.007708 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.022966 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.013706 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007855 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010239 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012865 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007169 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007831 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007728 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007169 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007728 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.006537
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= 0.304663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259761 7.068448
2 0.304661 8.290244
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.959859566452877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4367 %
Double Excitation Contribution (+/-): 1.2718 % / 2.2915 %
||T1||/||T2|| : 5.2023
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 | | 0.852669 |
| 1 1 | 2 2 | 30 | | 0.349674 |
| 1 1 | 3 2 | 31 | | -0.211326 |
| 1 1 | 4 2 | 32 | | 0.223834 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040204 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044814 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040204 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5018 %
Double Excitation Contribution (+/-): 1.0774 % / 1.4208 %
||T1||/||T2|| : 6.2473
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 | | 0.557514 |
| 2 2 | 2 1 | 58 | | -0.357183 |
| 3 3 | 1 1 | 72 | | 0.557514 |
| 3 3 | 2 1 | 73 | | -0.357183 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007395 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006380 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009668 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.006491 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.012154 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.012696 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007236 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008036 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011207 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011940 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.015085 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.016035 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010061 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.010575 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.008784 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009643 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007838 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008826 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009109 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010628 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.010055 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.011858 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.007046 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.008042 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007395 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006380 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009668 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.006491 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.012154 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.012696 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007236 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008036 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011207 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011940 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.015085 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.016035 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.010061 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.010575 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008784 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009643 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007838 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008826 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009109 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010628 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.010055 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.011858 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.007046 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.008042 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012531 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027289 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.015007 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015719 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007373 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022098 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013368 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007749 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010253 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013019 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.028628 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027356 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.011242 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027842 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.023841 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.015684 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.012844 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011225 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012494 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014536 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017168 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027356 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.011242 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023445 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018440 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011528 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.012455 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.006668 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.008023 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008239 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008338 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009876 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027842 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.023841 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018440 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011528 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011391 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015684 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.012844 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.012455 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006668 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011225 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012494 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.008023 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008239 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014536 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017168 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008338 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009876 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012531 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.027289 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015007 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015719 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007373 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022098 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013368 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007749 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010253 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013019 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006934 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007585 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007585 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006934 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007585 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.006322
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259868 7.071374
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259869 7.071408
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.004650974758150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5179 %
Double Excitation Contribution (+/-): 1.2347 % / 2.2474 %
||T1||/||T2|| : 5.2648
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 | | 0.852930 |
| 1 1 | 2 2 | 30 | | 0.349960 |
| 1 1 | 3 2 | 31 | | -0.211197 |
| 1 1 | 4 2 | 32 | | 0.224160 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.039550 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.044191 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.039550 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.044191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037321
*******************************************************************************
--------------------------
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= 0.332378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2492758583 6.7831411557
2 0.3259077420 8.8684007859
3 0.3318871774 9.0311094996
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.015244575179267
@@ 2 2 -106.938612691475740
@@ 2 3 -106.932633256085538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1144 %
Double Excitation Contribution : 8.8856 %
||T1||/||T2|| : 3.2022
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 | | 0.838816 |
| 1 2 | 2 1 | 32 | | 0.336928 |
| 1 2 | 3 1 | 33 | | -0.195619 |
| 1 2 | 4 1 | 34 | | 0.210881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073804 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.097621 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066518 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066493 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.085463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5581 %
Double Excitation Contribution : 8.4419 %
||T1||/||T2|| : 3.2933
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 | | 0.796683 |
| 2 1 | 2 2 | 17 | | -0.473943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062543 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083528 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060777 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191372
Printed all double excitations greater than 0.058110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7747 %
Double Excitation Contribution : 8.2253 %
||T1||/||T2|| : 3.3403
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 | | -0.278318 |
| 1 2 | 2 1 | 32 | | 0.763804 |
| 1 2 | 3 1 | 33 | | 0.403372 |
| 1 2 | 4 1 | 34 | | 0.195505 |
| 1 2 | 6 1 | 36 | | -0.207632 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.060298 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.088915 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063836 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.075651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057360
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= 0.331887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249276 6.783137
2 0.325907 8.868387
3 0.331887 9.031091
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 -106.932633930229301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1144 %
Double Excitation Contribution : 8.8856 %
||T1||/||T2|| : 3.2022
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 | | 0.838816 |
| 1 2 | 2 1 | 32 | | 0.336929 |
| 1 2 | 3 1 | 33 | | -0.195619 |
| 1 2 | 4 1 | 34 | | 0.210881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073804 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.097621 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066518 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066493 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.085463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5581 %
Double Excitation Contribution : 8.4419 %
||T1||/||T2|| : 3.2933
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 | | 0.796683 |
| 2 1 | 2 2 | 17 | | -0.473943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062543 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083528 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060777 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191372
Printed all double excitations greater than 0.058110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7747 %
Double Excitation Contribution : 8.2253 %
||T1||/||T2|| : 3.3403
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 | | -0.278318 |
| 1 2 | 2 1 | 32 | | 0.763804 |
| 1 2 | 3 1 | 33 | | 0.403372 |
| 1 2 | 4 1 | 34 | | 0.195505 |
| 1 2 | 6 1 | 36 | | -0.207632 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.060298 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.088915 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.063836 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.075651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057360
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= 0.325907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249287 6.783440
2 0.325916 8.868626
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.938604397560567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1363 %
Double Excitation Contribution : 8.8637 %
||T1||/||T2|| : 3.2066
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 | | 0.838912 |
| 1 2 | 2 1 | 32 | | 0.336978 |
| 1 2 | 3 1 | 33 | | -0.195670 |
| 1 2 | 4 1 | 34 | | 0.210890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073661 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.097473 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066519 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066329 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.085299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5786 %
Double Excitation Contribution : 8.4214 %
||T1||/||T2|| : 3.2976
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 | | 0.796796 |
| 2 1 | 2 2 | 17 | | -0.473970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062399 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.083380 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060627 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.082050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.191393
Printed all double excitations greater than 0.058039
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249409 6.786767
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249409 6.786769
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.015111246292633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3789 %
Double Excitation Contribution : 8.6211 %
||T1||/||T2|| : 3.2557
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 | | 0.840059 |
| 1 2 | 2 1 | 32 | | 0.337460 |
| 1 2 | 3 1 | 33 | | -0.195790 |
| 1 2 | 4 1 | 34 | | 0.211130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072100 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.095881 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066459 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064461 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.083477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058723
*******************************************************************************
--------------------------
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= 0.328545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476116620 6.7378560701
2 0.3241649294 8.8209764403
3 0.3286155022 8.9420826874
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.016908771504461
@@ 2 2 -106.940355504161275
@@ 2 3 -106.935904931335898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8437 %
Double Excitation Contribution (+/-): 0.9044 % / 2.2519 %
||T1||/||T2|| : 5.5392
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 | | 0.853370 |
| 1 2 | 2 1 | 32 | | 0.361891 |
| 1 2 | 4 1 | 34 | | 0.233466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035829 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.048683 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.039048 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.043433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution (+/-): 0.9809 % / 2.1268 %
||T1||/||T2|| : 5.5837
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 | | 0.808881 |
| 2 1 | 2 2 | 17 | | -0.497585 |
| 2 1 | 3 2 | 18 | | 0.198930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041534 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037700 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1014 %
Double Excitation Contribution (+/-): 0.8201 % / 2.0785 %
||T1||/||T2|| : 5.7879
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 | | -0.313562 |
| 1 2 | 2 1 | 32 | | 0.760683 |
| 1 2 | 3 1 | 33 | | 0.414768 |
| 1 2 | 4 1 | 34 | | 0.218424 |
| 1 2 | 6 1 | 36 | | -0.239181 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.041653 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034050
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= 0.328616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247612 6.737876
2 0.324166 8.820996
3 0.328616 8.942101
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.935904245455617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8437 %
Double Excitation Contribution (+/-): 0.9044 % / 2.2519 %
||T1||/||T2|| : 5.5392
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 | | 0.853370 |
| 1 2 | 2 1 | 32 | | 0.361891 |
| 1 2 | 4 1 | 34 | | 0.233466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035829 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.048683 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.039048 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.043433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution (+/-): 0.9809 % / 2.1268 %
||T1||/||T2|| : 5.5837
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 | | 0.808881 |
| 2 1 | 2 2 | 17 | | -0.497585 |
| 2 1 | 3 2 | 18 | | 0.198930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041534 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037700 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1014 %
Double Excitation Contribution (+/-): 0.8201 % / 2.0785 %
||T1||/||T2|| : 5.7879
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 | | -0.313563 |
| 1 2 | 2 1 | 32 | | 0.760683 |
| 1 2 | 3 1 | 33 | | 0.414768 |
| 1 2 | 4 1 | 34 | | 0.218424 |
| 1 2 | 6 1 | 36 | | -0.239181 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.041653 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.037855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034050
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= 0.324166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247624 6.738201
2 0.324174 8.821227
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.940346307050874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8497 %
Double Excitation Contribution (+/-): 0.9024 % / 2.2479 %
||T1||/||T2|| : 5.5446
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 | | 0.853402 |
| 1 2 | 2 1 | 32 | | 0.361898 |
| 1 2 | 4 1 | 34 | | 0.233457 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.035775 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.048633 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.038994 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.043379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8979 %
Double Excitation Contribution (+/-): 0.9789 % / 2.1232 %
||T1||/||T2|| : 5.5889
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 | | 0.808923 |
| 2 1 | 2 2 | 17 | | -0.497591 |
| 2 1 | 3 2 | 18 | | 0.198920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041483 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.037648 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035226
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247699 6.740227
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.016821657113724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.8669 % / 2.1822 %
||T1||/||T2|| : 5.6388
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 | | 0.853728 |
| 1 2 | 2 1 | 32 | | 0.362285 |
| 1 2 | 4 1 | 34 | | 0.233785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034932 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.047786 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.037985 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.042433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034924
*******************************************************************************
--------------------------
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= 0.332378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2492758583 6.7831411557
2 0.3259077420 8.8684007859
3 0.3318871774 9.0311094996
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.015244575179281
@@ 3 2 -106.938612691475740
@@ 3 3 -106.932633256085552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1144 %
Double Excitation Contribution : 8.8856 %
||T1||/||T2|| : 3.2022
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 | | 0.838816 |
| 1 3 | 2 1 | 38 | | 0.336928 |
| 1 3 | 3 1 | 39 | | -0.195619 |
| 1 3 | 4 1 | 40 | | 0.210881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066493 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.085463 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073804 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.097621 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5581 %
Double Excitation Contribution : 8.4419 %
||T1||/||T2|| : 3.2933
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 | | 0.796683 |
| 3 1 | 2 2 | 17 | | -0.473943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060777 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082201 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062543 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191372
Printed all double excitations greater than 0.058110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7747 %
Double Excitation Contribution : 8.2253 %
||T1||/||T2|| : 3.3403
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 | | -0.278318 |
| 1 3 | 2 1 | 38 | | 0.763804 |
| 1 3 | 3 1 | 39 | | 0.403372 |
| 1 3 | 4 1 | 40 | | 0.195505 |
| 1 3 | 6 1 | 42 | | -0.207632 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.075651 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.060298 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.088915 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057360
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= 0.331887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249276 6.783137
2 0.325907 8.868387
3 0.331887 9.031091
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 -106.932633930229315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1144 %
Double Excitation Contribution : 8.8856 %
||T1||/||T2|| : 3.2022
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 | | 0.838816 |
| 1 3 | 2 1 | 38 | | 0.336929 |
| 1 3 | 3 1 | 39 | | -0.195619 |
| 1 3 | 4 1 | 40 | | 0.210881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066493 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.085463 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073804 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.097621 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190908
Printed all double excitations greater than 0.059617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5581 %
Double Excitation Contribution : 8.4419 %
||T1||/||T2|| : 3.2933
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 | | 0.796683 |
| 3 1 | 2 2 | 17 | | -0.473943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060777 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082201 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062543 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191372
Printed all double excitations greater than 0.058110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7747 %
Double Excitation Contribution : 8.2253 %
||T1||/||T2|| : 3.3403
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 | | -0.278318 |
| 1 3 | 2 1 | 38 | | 0.763804 |
| 1 3 | 3 1 | 39 | | 0.403372 |
| 1 3 | 4 1 | 40 | | 0.195505 |
| 1 3 | 6 1 | 42 | | -0.207632 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.075651 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.060298 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.088915 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.063836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057360
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= 0.325907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249287 6.783440
2 0.325916 8.868626
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.938604397560567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1363 %
Double Excitation Contribution : 8.8637 %
||T1||/||T2|| : 3.2066
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 | | 0.838912 |
| 1 3 | 2 1 | 38 | | 0.336978 |
| 1 3 | 3 1 | 39 | | -0.195670 |
| 1 3 | 4 1 | 40 | | 0.210890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066329 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.085299 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073661 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.097473 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.190931
Printed all double excitations greater than 0.059544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5786 %
Double Excitation Contribution : 8.4214 %
||T1||/||T2|| : 3.2976
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 | | 0.796796 |
| 3 1 | 2 2 | 17 | | -0.473970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060627 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.082050 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062399 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.083380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.191393
Printed all double excitations greater than 0.058039
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249409 6.786767
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249409 6.786769
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.015111246292648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3789 %
Double Excitation Contribution : 8.6211 %
||T1||/||T2|| : 3.2557
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 | | 0.840059 |
| 1 3 | 2 1 | 38 | | 0.337460 |
| 1 3 | 3 1 | 39 | | -0.195790 |
| 1 3 | 4 1 | 40 | | 0.211130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064461 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.083477 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072100 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.095881 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.191185
Printed all double excitations greater than 0.058723
*******************************************************************************
--------------------------
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= 0.328545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2476116620 6.7378560701
2 0.3241649294 8.8209764403
3 0.3286155022 8.9420826874
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.016908771504475
@@ 3 2 -106.940355504161275
@@ 3 3 -106.935904931335912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8437 %
Double Excitation Contribution (+/-): 0.9044 % / 2.2519 %
||T1||/||T2|| : 5.5392
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 | | 0.853370 |
| 1 3 | 2 1 | 38 | | 0.361891 |
| 1 3 | 4 1 | 40 | | 0.233466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.043433 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035829 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.048683 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.039048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution (+/-): 0.9809 % / 2.1268 %
||T1||/||T2|| : 5.5837
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 | | 0.808881 |
| 3 1 | 2 2 | 17 | | -0.497585 |
| 3 1 | 3 2 | 18 | | 0.198930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041636 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041534 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1014 %
Double Excitation Contribution (+/-): 0.8201 % / 2.0785 %
||T1||/||T2|| : 5.7879
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 | | -0.313562 |
| 1 3 | 2 1 | 38 | | 0.760683 |
| 1 3 | 3 1 | 39 | | 0.414768 |
| 1 3 | 4 1 | 40 | | 0.218424 |
| 1 3 | 6 1 | 42 | | -0.239181 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037855 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.041653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034050
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= 0.328616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247612 6.737876
2 0.324166 8.820996
3 0.328616 8.942101
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.935904245455632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8437 %
Double Excitation Contribution (+/-): 0.9044 % / 2.2519 %
||T1||/||T2|| : 5.5392
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 | | 0.853370 |
| 1 3 | 2 1 | 38 | | 0.361891 |
| 1 3 | 4 1 | 40 | | 0.233466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.043433 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035829 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.048683 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.039048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8922 %
Double Excitation Contribution (+/-): 0.9809 % / 2.1268 %
||T1||/||T2|| : 5.5837
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 | | 0.808881 |
| 3 1 | 2 2 | 17 | | -0.497585 |
| 3 1 | 3 2 | 18 | | 0.198930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041636 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041534 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196868
Printed all double excitations greater than 0.035258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1014 %
Double Excitation Contribution (+/-): 0.8201 % / 2.0785 %
||T1||/||T2|| : 5.7879
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 | | -0.313563 |
| 1 3 | 2 1 | 38 | | 0.760683 |
| 1 3 | 3 1 | 39 | | 0.414768 |
| 1 3 | 4 1 | 40 | | 0.218424 |
| 1 3 | 6 1 | 42 | | -0.239181 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.037855 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.041653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197080
Printed all double excitations greater than 0.034050
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= 0.324166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247624 6.738201
2 0.324174 8.821227
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.940346307050874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8497 %
Double Excitation Contribution (+/-): 0.9024 % / 2.2479 %
||T1||/||T2|| : 5.5446
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 | | 0.853402 |
| 1 3 | 2 1 | 38 | | 0.361898 |
| 1 3 | 4 1 | 40 | | 0.233457 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.043379 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.035775 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.048633 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.038994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8979 %
Double Excitation Contribution (+/-): 0.9789 % / 2.1232 %
||T1||/||T2|| : 5.5889
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 | | 0.808923 |
| 3 1 | 2 2 | 17 | | -0.497591 |
| 3 1 | 3 2 | 18 | | 0.198920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.041583 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.041483 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.037648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035226
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247699 6.740227
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.016821657113738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9509 %
Double Excitation Contribution (+/-): 0.8669 % / 2.1822 %
||T1||/||T2|| : 5.6388
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 | | 0.853728 |
| 1 3 | 2 1 | 38 | | 0.362285 |
| 1 3 | 4 1 | 40 | | 0.233785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.042433 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034932 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.047786 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.037985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034924
*******************************************************************************
--------------------------
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= 0.394287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3121046610 8.4927998439
2 0.3135062512 8.5309390549
3 0.3932472707 10.7008025735
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.952415772534195
@@ 4 2 -106.951014182277660
@@ 4 3 -106.871273162789024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4869 %
Double Excitation Contribution : 8.5131 %
||T1||/||T2|| : 3.2782
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 | | 0.567055 |
| 2 3 | 2 1 | 29 | | -0.330151 |
| 3 2 | 1 1 | 13 | | 0.567055 |
| 3 2 | 2 1 | 14 | | -0.330151 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065248 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.065248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6909 %
Double Excitation Contribution : 8.3091 %
||T1||/||T2|| : 3.3219
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 | | -0.569340 |
| 2 3 | 2 1 | 29 | | 0.328427 |
| 3 2 | 1 1 | 13 | | 0.569343 |
| 3 2 | 2 1 | 14 | | -0.328428 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058508 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064918 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.064918 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.058507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191511
Printed all double excitations greater than 0.057651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5192 %
Double Excitation Contribution : 8.4808 %
||T1||/||T2|| : 3.2850
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 | | 0.353756 |
| 2 3 | 2 1 | 29 | | 0.551828 |
| 3 2 | 1 1 | 13 | | 0.353846 |
| 3 2 | 2 1 | 14 | | 0.551971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.061565 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.061549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.191331
Printed all double excitations greater than 0.058244
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= 0.393247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312104 8.492793
2 0.313507 8.530971
3 0.393246 10.700776
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.871274137975021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4869 %
Double Excitation Contribution : 8.5131 %
||T1||/||T2|| : 3.2782
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 | | 0.567057 |
| 2 3 | 2 1 | 29 | | -0.330149 |
| 3 2 | 1 1 | 13 | | 0.567057 |
| 3 2 | 2 1 | 14 | | -0.330149 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065248 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.065248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6940 %
Double Excitation Contribution : 8.3060 %
||T1||/||T2|| : 3.3226
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 | | -0.569363 |
| 2 3 | 2 1 | 29 | | 0.328418 |
| 3 2 | 1 1 | 13 | | 0.569363 |
| 3 2 | 2 1 | 14 | | -0.328419 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058494 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064904 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.064904 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.058494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.191514
Printed all double excitations greater than 0.057640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5192 %
Double Excitation Contribution : 8.4808 %
||T1||/||T2|| : 3.2850
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 | | 0.353752 |
| 2 3 | 2 1 | 29 | | 0.551830 |
| 3 2 | 1 1 | 13 | | 0.353843 |
| 3 2 | 2 1 | 14 | | 0.551973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.061565 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.061549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.191331
Printed all double excitations greater than 0.058244
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= 0.313507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312160 8.494316
2 0.313550 8.532134
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.950970264440059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7062 %
Double Excitation Contribution : 8.2938 %
||T1||/||T2|| : 3.3252
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 | | 0.567845 |
| 2 3 | 2 1 | 29 | | -0.330399 |
| 3 2 | 1 1 | 13 | | 0.567845 |
| 3 2 | 2 1 | 14 | | -0.330399 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064183 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.064183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.191527
Printed all double excitations greater than 0.057598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9164 %
Double Excitation Contribution : 8.0836 %
||T1||/||T2|| : 3.3721
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 | | -0.570151 |
| 2 3 | 2 1 | 29 | | 0.328654 |
| 3 2 | 1 1 | 13 | | 0.570151 |
| 3 2 | 2 1 | 14 | | -0.328654 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.057301 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.063840 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.063840 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.057301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.191746
Printed all double excitations greater than 0.056863
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312160 8.494306
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.952360429358791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7094 %
Double Excitation Contribution : 8.2906 %
||T1||/||T2|| : 3.3259
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 | | 0.567848 |
| 2 3 | 2 1 | 29 | | -0.330409 |
| 3 2 | 1 1 | 13 | | 0.567848 |
| 3 2 | 2 1 | 14 | | -0.330409 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.064163 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.064163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.191530
Printed all double excitations greater than 0.057587
*******************************************************************************
--------------------------
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= 0.392947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3096529952 8.4260866245
2 0.3132409816 8.5237207001
3 0.3922188861 10.6728188035
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.954867438312633
@@ 4 2 -106.951279451944160
@@ 4 3 -106.872301547445829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2436 %
Double Excitation Contribution (+/-): 0.6600 % / 2.0963 %
||T1||/||T2|| : 5.9397
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 | | 0.574411 |
| 2 3 | 2 1 | 29 | | -0.347499 |
| 3 2 | 1 1 | 13 | | 0.574411 |
| 3 2 | 2 1 | 14 | | -0.347500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007178 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007178 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007743 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007844 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007844 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007743 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016685 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007630 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022986 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015551 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018306 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011325 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010550 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012886 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012749 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013653 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011691 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013042 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015507 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017083 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009021 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010187 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008072 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009298 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009297 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011083 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010228 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012338 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011746 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021272 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023848 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028831 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012609 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015956 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011346 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013532 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015030 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018057 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007003 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008226 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009537 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010808 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006682 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007980 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007810 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012016 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011060 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015737 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010159 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007426 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008864 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008115 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009833 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007949 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006844 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010139 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007949 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006844 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010139 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017094 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023513 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032637 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018332 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009225 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013498 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012749 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013653 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011691 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.013042 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015506 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.017083 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009021 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010187 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008072 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009298 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009297 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011083 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023513 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032637 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018332 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016685 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007630 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022986 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007003 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008226 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009537 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010808 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009225 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013498 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018306 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011325 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010550 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012886 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010228 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012338 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015551 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006682 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007980 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021272 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028831 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015956 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013532 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018057 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017094 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011746 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007810 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012016 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015737 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010159 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008864 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009833 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023848 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011060 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012609 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011346 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007426 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015030 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.006641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1218 %
Double Excitation Contribution (+/-): 0.6953 % / 2.1829 %
||T1||/||T2|| : 5.8089
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 | | -0.585150 |
| 2 3 | 2 1 | 29 | | 0.338582 |
| 3 2 | 1 1 | 13 | | 0.585148 |
| 3 2 | 2 1 | 14 | | -0.338580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007335 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007335 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007921 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007921 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007921 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007921 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017101 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007814 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023499 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015965 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018443 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011368 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010444 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012649 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013048 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013950 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011946 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013341 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015825 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017416 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009209 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010387 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008207 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009466 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009484 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011295 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010402 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012551 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012434 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021812 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024970 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029517 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013196 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016308 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011872 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013773 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015611 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018342 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006882 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008075 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009345 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010568 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007767 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007708 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011925 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011318 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015471 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010068 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007696 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008668 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008192 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009462 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008119 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006989 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010329 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008119 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006989 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010329 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.018229 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024549 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033668 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018911 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.010445 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014086 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013048 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013950 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011946 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013341 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015825 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017416 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009209 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010387 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008207 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009466 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009484 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011295 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024549 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033668 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018912 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017101 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007814 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023500 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006882 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008075 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009345 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010568 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010445 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014086 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018443 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011368 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010444 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012649 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010402 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012552 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015965 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007767 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021813 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.029517 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.016308 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013774 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.018342 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.018229 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.012434 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007708 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011925 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015471 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010068 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008668 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009462 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024970 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011318 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013196 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011872 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007696 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015611 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.006786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9457 %
Double Excitation Contribution (+/-): 0.8620 % / 2.1923 %
||T1||/||T2|| : 5.6339
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 | | 0.377480 |
| 2 3 | 2 1 | 29 | | 0.556744 |
| 3 2 | 1 1 | 13 | | 0.377444 |
| 3 2 | 2 1 | 14 | | 0.556687 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007487 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007598 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007598 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007488 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010651 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016053 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010981 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.030769 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.017690 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016394 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007193 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021797 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007793 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008814 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009012 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009117 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010050 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010019 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010842 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007204 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007967 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007769 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028158 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015519 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019716 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020603 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012583 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010345 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007236 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008419 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010833 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012884 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.011698 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013102 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010505 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011730 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.014867 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.016829 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008341 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.009577 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008246 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009483 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008670 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010442 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010297 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012422 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016151 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019367 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023421 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.026981 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008999 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.015510 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011102 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013477 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014018 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016989 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011869 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016445 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022814 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.011985 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007576 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009833 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016859 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021864 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008815 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009013 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.009118 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.010051 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010020 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010843 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007205 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007968 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016446 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022817 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011986 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010652 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016055 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.011699 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013103 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010506 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011731 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.014869 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.016830 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008342 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.009578 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008247 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009484 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016861 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021866 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.030772 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.017692 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016395 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007194 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021799 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007793 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007770 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010982 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007577 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009834 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008671 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010443 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010298 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012423 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015521 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020605 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.010346 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008420 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012885 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011870 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028161 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016153 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019369 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.026984 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.015512 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013478 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016991 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019718 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023423 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012584 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009000 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007236 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011103 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010834 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.006991
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= 0.392219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309646 8.425899
2 0.313234 8.523532
3 0.392211 10.672618
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.872308942263544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2436 %
Double Excitation Contribution (+/-): 0.6600 % / 2.0963 %
||T1||/||T2|| : 5.9396
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 | | 0.574415 |
| 2 3 | 2 1 | 29 | | -0.347494 |
| 3 2 | 1 1 | 13 | | 0.574415 |
| 3 2 | 2 1 | 14 | | -0.347494 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007178 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007178 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007743 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007844 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007844 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007743 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016685 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007630 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022986 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015551 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018306 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011325 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010550 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012885 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012749 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013653 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011691 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013042 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015507 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017083 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009022 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010187 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008072 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009298 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009298 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011083 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010228 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012338 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011746 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021272 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023849 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028831 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012609 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015956 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011346 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013533 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015030 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018057 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007002 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008226 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009537 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010808 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006682 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007980 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007809 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.012016 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011060 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015736 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010158 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007425 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008863 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008115 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009833 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007949 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006844 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010139 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007949 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006844 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010139 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017094 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023513 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032637 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018332 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009225 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013497 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012749 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013653 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011691 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.013042 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015507 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.017083 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009022 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010187 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008072 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009298 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009298 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011083 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023513 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032637 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018332 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016685 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007630 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022986 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007002 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008226 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009537 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010808 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009225 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013497 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018306 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011325 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010550 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012885 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010228 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012338 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015551 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006682 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007980 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021272 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028831 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015956 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013533 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018057 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017094 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011746 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007809 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.012016 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015736 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010158 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008863 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009833 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023849 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011060 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012609 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011346 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007425 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015030 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197224
Printed all double excitations greater than 0.006641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1218 %
Double Excitation Contribution (+/-): 0.6953 % / 2.1829 %
||T1||/||T2|| : 5.8089
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 | | -0.585150 |
| 2 3 | 2 1 | 29 | | 0.338582 |
| 3 2 | 1 1 | 13 | | 0.585148 |
| 3 2 | 2 1 | 14 | | -0.338580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007335 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007335 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007921 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007921 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007921 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007921 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.017101 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007814 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023499 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015965 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018443 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011368 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010444 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012649 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013048 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013950 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011946 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013341 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015825 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017416 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009209 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010387 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008207 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009466 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009484 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011295 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010402 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012551 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012434 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021812 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024970 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029517 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.013196 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.016308 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011872 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013773 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015611 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018342 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006882 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008075 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009345 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010568 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007767 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007708 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011925 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011318 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015471 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010068 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007696 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008668 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008192 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009462 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008119 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006989 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010329 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008119 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006989 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010329 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.018229 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.024549 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033668 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018911 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.010445 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.014086 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.013048 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013950 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011946 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013341 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015825 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017416 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009209 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010387 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008207 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009466 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009484 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011295 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.024549 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033668 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018912 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.017101 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007814 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023500 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006882 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008075 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009345 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010568 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010445 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.014086 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018443 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011368 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010444 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012649 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010402 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012552 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015965 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007767 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021813 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.029517 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.016308 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013774 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.018342 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.018229 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.012434 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007708 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011925 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015471 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.010068 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008668 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009462 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024970 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011318 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.013196 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011872 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007696 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015611 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.006786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9457 %
Double Excitation Contribution (+/-): 0.8620 % / 2.1923 %
||T1||/||T2|| : 5.6339
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 | | 0.377473 |
| 2 3 | 2 1 | 29 | | 0.556748 |
| 3 2 | 1 1 | 13 | | 0.377437 |
| 3 2 | 2 1 | 14 | | 0.556691 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007487 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007598 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007598 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007488 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010651 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016053 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010981 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.030769 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.017690 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016394 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007193 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021797 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.007793 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008814 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009012 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009117 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.010050 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010018 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.010842 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007204 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007967 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.007769 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028158 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015519 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019716 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.020603 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012582 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.010344 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007236 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008419 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010833 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012884 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.011698 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.013102 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010505 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011730 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.014867 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.016829 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.008341 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.009577 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008246 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009483 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.008670 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010442 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.010297 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.012422 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016151 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019367 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.023421 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.026981 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008999 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.015510 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011102 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013477 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014018 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016989 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011869 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016444 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022814 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.011985 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007576 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009833 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016859 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021864 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008815 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009013 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.009118 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.010051 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010019 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.010843 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007205 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007968 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016446 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022816 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011986 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010652 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016054 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.011699 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.013104 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010506 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011731 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.014869 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.016830 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.008342 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.009578 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008247 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009484 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016861 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021866 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.030772 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.017692 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016396 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007194 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.021799 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.007793 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.007770 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010982 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007577 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009834 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.008671 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010443 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.010298 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.012423 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015521 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.020605 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.010345 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008420 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012885 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011870 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028161 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016153 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019369 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.026984 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.015512 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013478 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016991 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019718 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.023423 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012584 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.009000 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007236 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011103 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010834 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.006991
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= 0.313234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309664 8.426390
2 0.313272 8.524570
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.951248226632188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3253 %
Double Excitation Contribution (+/-): 0.6392 % / 2.0356 %
||T1||/||T2|| : 6.0322
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 | | 0.574658 |
| 2 3 | 2 1 | 29 | | -0.347597 |
| 3 2 | 1 1 | 13 | | 0.574658 |
| 3 2 | 2 1 | 14 | | -0.347597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007171 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007171 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007730 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007833 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007833 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007730 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016578 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007596 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022938 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014965 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018027 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011171 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010487 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012859 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012349 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013290 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011423 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.012776 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015231 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016826 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008913 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010084 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008003 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009228 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009274 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011057 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010212 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012319 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011346 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020624 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023241 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028203 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012302 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015618 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011231 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013416 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014986 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018009 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006809 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008049 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009394 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010676 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006667 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007963 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007510 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011704 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010804 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015437 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009994 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007359 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008795 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008091 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009808 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007893 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006814 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010132 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007893 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006814 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010132 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016583 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022941 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032071 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018026 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008955 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013210 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012349 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013290 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011423 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012776 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015231 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.016826 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008913 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010084 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.008003 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009228 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009274 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011057 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022941 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032071 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018026 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016578 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007596 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022938 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006809 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008049 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009394 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010676 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008955 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013210 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018027 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011171 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010487 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012859 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010212 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012319 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014965 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006667 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007963 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020624 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028203 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015618 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013416 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018009 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016583 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011346 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007510 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011704 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015437 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009994 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008795 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009808 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023241 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010804 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012302 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011231 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007359 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014986 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197307
Printed all double excitations greater than 0.006542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2051 %
Double Excitation Contribution (+/-): 0.6730 % / 2.1219 %
||T1||/||T2|| : 5.8974
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 | | -0.585564 |
| 2 3 | 2 1 | 29 | | 0.338497 |
| 3 2 | 1 1 | 13 | | 0.585563 |
| 3 2 | 2 1 | 14 | | -0.338497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007331 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007331 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007910 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007910 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007910 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007910 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016991 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007781 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023459 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015378 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018164 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011217 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010378 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012619 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012636 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013578 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011665 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.013067 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015542 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.017154 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009098 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010283 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.008137 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009397 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009464 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011274 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010390 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012537 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012018 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021165 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024343 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028892 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012878 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015967 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011753 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013657 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015570 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018304 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.007893 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009199 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010431 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007747 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007422 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011635 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011051 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015181 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009912 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007622 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008596 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008161 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009438 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.008067 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006962 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.010330 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008067 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006962 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010330 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017772 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023995 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033103 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018605 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.010252 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013828 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.012636 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.013578 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.011665 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013067 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.015543 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017154 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.009098 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010283 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.008137 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.009397 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009464 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011274 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.023995 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033103 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018605 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.016991 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.007781 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.023459 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.007893 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.009199 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.010431 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010252 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013828 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018164 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011217 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010378 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012619 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.010390 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012537 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.015378 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007747 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.021165 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.028892 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015967 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.013657 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.018304 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.017772 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.012018 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.007422 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.011635 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.015181 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009912 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008596 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009438 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.024343 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.011051 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012878 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.011753 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007622 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.015570 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.008161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197185
Printed all double excitations greater than 0.006687
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309661 8.426297
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.954859712739349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3283 %
Double Excitation Contribution (+/-): 0.6383 % / 2.0334 %
||T1||/||T2|| : 6.0357
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 | | 0.574674 |
| 2 3 | 2 1 | 29 | | -0.347596 |
| 3 2 | 1 1 | 13 | | 0.574674 |
| 3 2 | 2 1 | 14 | | -0.347596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007170 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007170 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007729 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007833 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007833 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007729 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016575 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007595 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022936 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.014945 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018018 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011166 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010487 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012861 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.012334 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.013275 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.011409 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.012761 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.015219 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.016813 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008908 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010078 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007998 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.009223 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009272 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011055 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.010210 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012316 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011329 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020602 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023213 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.028179 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012291 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015607 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011227 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013413 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.014983 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018007 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006805 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008043 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.009390 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.010672 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.006667 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.007963 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007506 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011698 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.010794 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015431 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009990 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007357 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008794 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008090 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009810 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007890 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006812 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010131 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007890 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006812 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010131 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.016562 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022914 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.032042 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018014 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.008950 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013202 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.012334 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.013275 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.011409 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.012761 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.015219 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.016813 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008908 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.010078 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007998 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.009223 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009272 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011055 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022914 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.032042 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.018014 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016575 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007595 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022936 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006805 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008043 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.009390 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.010672 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008950 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013202 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018018 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011166 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010487 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012861 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.010210 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.012316 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014945 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.006667 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.007963 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020602 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.028179 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015607 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013413 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018007 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.016562 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011329 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007506 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011698 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015431 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009990 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008794 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009810 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023213 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.010794 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012291 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011227 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007357 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014983 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.006538
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9792313235
Total MP2 energy: -107.2585843785
Total CC2 energy: -107.2626743458
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2252791 | 6.13016 | 49443.046 | 92.11 |
| ^1A1 | 2 | 0.2824344 | 7.68543 | 61987.195 | 92.56 |
| ^1A1 | 3 | 0.2885508 | 7.85187 | 63329.583 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2243451 | 6.10474 | 49238.055 | 96.83 |
| ^3A1 | 2 | 0.2772792 | 7.54515 | 60855.760 | 97.48 |
| ^3A1 | 3 | 0.2810008 | 7.64642 | 61672.553 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2173441 | 5.91423 | 47701.519 | 92.04 |
| ^1B1 | 2 | 0.2915076 | 7.93232 | 63978.514 | 92.23 |
| ^1B1 | 3 | 0.2996467 | 8.15380 | 65764.846 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2167869 | 5.89907 | 47579.214 | 97.12 |
| ^3B1 | 2 | 0.2904525 | 7.90361 | 63746.956 | 97.00 |
| ^3B1 | 3 | 0.2971768 | 8.08659 | 65222.774 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2173441 | 5.91423 | 47701.519 | 92.04 |
| ^1B2 | 2 | 0.2915076 | 7.93232 | 63978.514 | 92.23 |
| ^1B2 | 3 | 0.2996467 | 8.15380 | 65764.846 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2167869 | 5.89907 | 47579.214 | 97.12 |
| ^3B2 | 2 | 0.2904525 | 7.90361 | 63746.956 | 97.00 |
| ^3B2 | 3 | 0.2971768 | 8.08659 | 65222.774 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2824342 | 7.68542 | 61987.133 | 92.17 |
| ^1A2 | 2 | 0.2837056 | 7.72002 | 62266.171 | 92.43 |
| ^1A2 | 3 | 0.3586125 | 9.75834 | 78706.352 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2810032 | 7.64649 | 61673.071 | 97.32 |
| ^3A2 | 2 | 0.2834023 | 7.71177 | 62199.607 | 97.19 |
| ^3A2 | 3 | 0.3577674 | 9.73534 | 78520.858 | 97.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0373952497
2 ^1A1 -106.9802398996
3 ^1A1 -106.9741235315
1 ^3A1 -107.0383292572
2 ^3A1 -106.9853950993
3 ^3A1 -106.9816735144
1 ^1B1 -107.0453302294
2 ^1B1 -106.9711667845
3 ^1B1 -106.9630276583
1 ^3B1 -107.0458874931
2 ^3B1 -106.9722218398
3 ^3B1 -106.9654975170
1 ^1B2 -107.0453302294
2 ^1B2 -106.9711667845
3 ^1B2 -106.9630276583
1 ^3B2 -107.0458874931
2 ^3B2 -106.9722218398
3 ^3B2 -106.9654975170
1 ^1A2 -106.9802401823
2 ^1A2 -106.9789687926
3 ^1A2 -106.9040618173
1 ^3A2 -106.9816711564
2 ^3A2 -106.9792720805
3 ^3A2 -106.9049069904
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2626743458
Total CCSD energy: -107.2558888157
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2655663 | 7.22643 | 58285.071 | 95.37 |
| ^1A1 | 2 | 0.3127344 | 8.50994 | 68637.264 | 95.28 |
| ^1A1 | 3 | 0.3291959 | 8.95788 | 72250.141 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2632620 | 7.16372 | 57779.322 | 98.36 |
| ^3A1 | 2 | 0.3034924 | 8.25845 | 66608.886 | 98.62 |
| ^3A1 | 3 | 0.3093938 | 8.41903 | 67904.082 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2514825 | 6.84319 | 55194.027 | 95.15 |
| ^1B1 | 2 | 0.3282931 | 8.93331 | 72052.016 | 95.40 |
| ^1B1 | 3 | 0.3323780 | 9.04447 | 72948.546 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2488633 | 6.77191 | 54619.176 | 98.41 |
| ^3B1 | 2 | 0.3259120 | 8.86852 | 71529.406 | 98.44 |
| ^3B1 | 3 | 0.3285454 | 8.94017 | 72107.370 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2514825 | 6.84319 | 55194.027 | 95.15 |
| ^1B2 | 2 | 0.3282931 | 8.93331 | 72052.016 | 95.40 |
| ^1B2 | 3 | 0.3323780 | 9.04447 | 72948.546 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2488633 | 6.77191 | 54619.176 | 98.41 |
| ^3B2 | 2 | 0.3259120 | 8.86852 | 71529.406 | 98.44 |
| ^3B2 | 3 | 0.3285454 | 8.94017 | 72107.370 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3127336 | 8.50991 | 68637.095 | 95.10 |
| ^1A2 | 2 | 0.3140447 | 8.54559 | 68924.854 | 95.34 |
| ^1A2 | 3 | 0.3942866 | 10.72908 | 86535.902 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3093912 | 8.41896 | 67903.524 | 98.52 |
| ^3A2 | 2 | 0.3135715 | 8.53271 | 68820.990 | 98.45 |
| ^3A2 | 3 | 0.3929470 | 10.69263 | 86241.900 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9903224887
2 ^1A1 -106.9431544259
3 ^1A1 -106.9266929472
1 ^3A1 -106.9926268496
2 ^3A1 -106.9523963973
3 ^3A1 -106.9464950495
1 ^1B1 -107.0044063213
2 ^1B1 -106.9275956740
3 ^1B1 -106.9235107807
1 ^3B1 -107.0070255349
2 ^3B1 -106.9299768581
3 ^3B1 -106.9273434613
1 ^1B2 -107.0044063213
2 ^1B2 -106.9275956740
3 ^1B2 -106.9235107807
1 ^3B2 -107.0070255349
2 ^3B2 -106.9299768581
3 ^3B2 -106.9273434613
1 ^1A2 -106.9431551967
2 ^1A2 -106.9418440689
3 ^1A2 -106.8616022306
1 ^3A2 -106.9464975928
2 ^3A2 -106.9423173120
3 ^3A2 -106.8629418027
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2558888157
Total CC3 energy: -107.2645204335
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2615494 | 7.11712 | 57403.459 | 91.21 |
| ^1A1 | 2 | 0.3121588 | 8.49427 | 68510.935 | 92.10 |
| ^1A1 | 3 | 0.3254874 | 8.85696 | 71436.231 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2598695 | 7.07141 | 57034.753 | 96.52 |
| ^3A1 | 2 | 0.3046609 | 8.29024 | 66865.331 | 97.50 |
| ^3A1 | 3 | 0.3096631 | 8.42636 | 67963.193 | 97.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2494092 | 6.78677 | 54738.989 | 91.38 |
| ^1B1 | 2 | 0.3259160 | 8.86863 | 71530.301 | 91.58 |
| ^1B1 | 3 | 0.3318865 | 9.03109 | 72840.667 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2476988 | 6.74023 | 54363.597 | 96.95 |
| ^3B1 | 2 | 0.3241741 | 8.82123 | 71147.996 | 96.90 |
| ^3B1 | 3 | 0.3286162 | 8.94210 | 72122.916 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2494092 | 6.78677 | 54738.989 | 91.38 |
| ^1B2 | 2 | 0.3259160 | 8.86863 | 71530.301 | 91.58 |
| ^1B2 | 3 | 0.3318865 | 9.03109 | 72840.667 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2476988 | 6.74023 | 54363.597 | 96.95 |
| ^3B2 | 2 | 0.3241741 | 8.82123 | 71147.996 | 96.90 |
| ^3B2 | 3 | 0.3286162 | 8.94210 | 72122.916 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3121600 | 8.49431 | 68511.201 | 91.71 |
| ^1A2 | 2 | 0.3135502 | 8.53213 | 68816.307 | 91.92 |
| ^1A2 | 3 | 0.3932463 | 10.70078 | 86307.585 | 91.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3096607 | 8.42630 | 67962.672 | 97.33 |
| ^3A2 | 2 | 0.3132722 | 8.52457 | 68755.301 | 97.21 |
| ^3A2 | 3 | 0.3922115 | 10.67262 | 86080.472 | 96.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0029710269
2 ^1A1 -106.9523616406
3 ^1A1 -106.9390330139
1 ^3A1 -107.0046509748
2 ^3A1 -106.9598595665
3 ^3A1 -106.9548573398
1 ^1B1 -107.0151112463
2 ^1B1 -106.9386043976
3 ^1B1 -106.9326339302
1 ^3B1 -107.0168216571
2 ^3B1 -106.9403463071
3 ^3B1 -106.9359042455
1 ^1B2 -107.0151112463
2 ^1B2 -106.9386043976
3 ^1B2 -106.9326339302
1 ^3B2 -107.0168216571
2 ^3B2 -106.9403463071
3 ^3B2 -106.9359042455
1 ^1A2 -106.9523604294
2 ^1A2 -106.9509702644
3 ^1A2 -106.8712741380
1 ^3A2 -106.9548597127
2 ^3A2 -106.9512482266
3 ^3A2 -106.8723089423
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6037.900 734.790
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 40 minutes 40 seconds
Total wall time used in DALTON: 12 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 17:25:57 2019
Host name : nazare079.cluster
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