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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 17:14:21 2019
Host name : nazare063.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 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.78212099 Isotope 1
3 : 0.00000000 0.00000000 -2.11787901 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 -2.1178790115
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7821209885
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.066777 0.000000 1.000000 0.000000
IC 12.066777 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41881.85 MHz ( 1.397028 cm-1)
@ Nuclear repulsion energy : 9.310344827586 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 0.68545186 1.74224474 5.81150290
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.07 seconds
Total CPU time used in HERMIT: 1.11 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
-26.383119 -2.502174 -1.596850 -0.718359 -0.181687
-0.107011
Huckel EWMO eigenvalues for symmetry : 2
-0.736365 -0.123635
Huckel EWMO eigenvalues for symmetry : 3
-0.736365 -0.123635
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:14:21 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.875235818 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974930
@ MULPOP Li 0.87; F -0.87;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.956146446 8.98D-01 -8.09D-02 4 1 1 0
Virial theorem: -V/T = 2.014754
@ MULPOP Li 0.49; F -0.49;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.980116165 8.85D-02 -2.40D-02 4 1 1 0
Virial theorem: -V/T = 2.001011
@ MULPOP Li 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.980996840 2.28D-02 -8.81D-04 4 1 1 0
Virial theorem: -V/T = 1.999941
@ MULPOP Li 0.53; F -0.53;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.981072830 4.03D-03 -7.60D-05 4 1 1 0
Virial theorem: -V/T = 2.000115
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 6 -106.981077518 7.37D-04 -4.69D-06 4 1 1 0
Virial theorem: -V/T = 2.000132
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 7 -106.981077673 1.44D-04 -1.55D-07 4 1 1 0
Virial theorem: -V/T = 2.000132
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 8 -106.981077677 3.60D-05 -3.83D-09 4 1 1 0
Virial theorem: -V/T = 2.000133
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 9 -106.981077677 4.81D-06 -1.78D-10 4 1 1 0
Virial theorem: -V/T = 2.000133
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 10 -106.981077677 1.04D-06 -3.45D-12 4 1 1 0
Virial theorem: -V/T = 2.000133
@ MULPOP Li 0.53; F -0.53;
-----------------------------------------------------------------------------
@ 11 -106.981077677 3.18D-07 -1.14D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.981077677105 3.18D-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 -26.11328698 -2.42943162 -1.38071918 -0.50194326 -0.00336895
0.06259347 0.10529486 0.18586589 0.22921064 0.31329034
0.37763123 0.53897962 0.72403063 0.75833249 0.77254078
0.93340868 1.10007062 1.30477322 1.41562323 2.10007377
2.52204389 3.09069715 4.01723830 4.48585752
2 B1 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502
0.72076158 0.75632940 0.92744915 0.95619781 1.25644070
2.75316371 4.32896062 7.55032873 7.55545060 9.17820226
9.41737963
3 B2 -0.47708192 0.03815751 0.13224995 0.27674421 0.37955502
0.72076158 0.75632940 0.92744915 0.95619781 1.25644070
2.75316371 4.32896062 7.55032873 7.55545060 9.17820226
9.41737963
4 A2 0.22921064 0.72403063 0.77254078 2.52204389 7.55609973
9.09427821
E(LUMO) : -0.00336895 au (symmetry 1)
- E(HOMO) : -0.47708192 au (symmetry 3)
------------------------------------------
gap : 0.47371297 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.572 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.981077677105
@ Nuclear repulsion: 9.310344827586
@ Electronic energy: -116.291422504691
@ Final gradient norm: 0.000000317825
Date and time (Linux) : Wed Oct 9 17:14:21 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0001 0.9950 0.0462 0.0182 -0.0286 0.0020 0.0613
2 Li :s 0.0007 -0.0051 -0.1758 -0.5249 0.2904 -0.2871 0.8815
3 Li :s 0.0019 -0.0186 0.0174 0.0785 -0.4432 0.1066 1.2184
4 Li :s -0.0003 0.0014 0.0868 0.2824 1.0548 -0.3279 -2.8645
5 Li :pz 0.0050 -0.1457 -0.2239 -0.7134 -0.2690 -0.2339 -0.5470
6 Li :pz -0.0027 0.0792 0.1065 0.4005 0.0109 0.9975 -0.3751
7 Li :pz -0.0019 0.0554 0.0873 0.2813 -0.3108 -1.2407 0.5371
8 Li :dxx -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617
9 Li :dyy -0.0002 0.0034 0.0104 0.0252 0.0218 0.0143 -0.0617
10 Li :dzz 0.0006 -0.0113 -0.0096 -0.0297 0.0243 -0.0454 -0.1070
11 Li :dxx -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386
12 Li :dyy -0.0003 0.0020 0.0081 0.0122 -0.0676 -0.0333 0.2386
13 Li :dzz -0.0001 0.0039 0.0059 0.0480 -0.0301 0.1236 0.4441
14 Li :fxxz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094
15 Li :fyyz 0.0000 0.0027 0.0043 0.0094 -0.0028 -0.0307 0.0094
16 Li :fzzz 0.0002 -0.0012 -0.0013 -0.0007 0.0001 -0.0327 0.0110
17 F :s 0.9947 -0.0011 0.0097 0.0022 -0.0006 -0.0018 -0.0015
18 F :s -0.0183 0.0250 -0.9362 0.0721 -0.0261 0.0509 0.0151
19 F :s 0.0069 -0.0053 -0.0048 -0.0126 0.0026 0.0098 0.0075
20 F :s -0.0030 0.0507 0.0172 0.1442 -0.0336 0.0251 -0.0040
21 F :pz -0.0006 -0.0149 0.0233 0.9170 0.0239 0.0035 0.0289
22 F :pz -0.0002 -0.0018 0.0192 0.0088 -0.0024 0.0163 -0.0019
23 F :pz 0.0013 -0.0137 -0.0111 0.0081 0.0091 -0.0533 -0.0492
29 F :dzz 0.0029 -0.0019 -0.0081 -0.0180 0.0014 0.0060 0.0067
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0723 -0.0000 -0.0409 -0.1328 -0.1370 -0.0000 -0.0026
2 Li :s -0.7796 -0.0000 0.1488 0.2385 0.0897 -0.0000 0.1419
3 Li :s -0.5120 0.0000 -0.0311 -0.3833 0.5445 -0.0000 -0.3062
4 Li :s 1.5318 0.0000 -0.1708 1.7834 0.9102 0.0000 0.1545
5 Li :pz 0.9327 0.0000 -1.7003 -1.4836 3.1892 -0.0000 -1.2113
6 Li :pz -1.9740 -0.0000 2.8075 1.4245 -3.0846 0.0000 0.0462
7 Li :pz 0.4230 0.0000 -0.0001 0.3420 -0.7930 0.0000 0.6450
8 Li :dxx 0.0702 -0.1202 0.1333 0.1320 0.3259 -0.6019 -0.0836
9 Li :dyy 0.0702 0.1202 0.1333 0.1320 0.3259 0.6019 -0.0836
10 Li :dzz 0.0619 0.0000 -0.2035 0.4469 0.0224 -0.0000 0.0914
11 Li :dxx -0.3881 0.5810 -0.2566 -0.5438 -0.5876 0.3896 0.0837
12 Li :dyy -0.3881 -0.5810 -0.2566 -0.5438 -0.5876 -0.3896 0.0837
13 Li :dzz 0.2071 0.0000 0.7352 -0.9167 -0.1536 0.0000 -0.4141
14 Li :fxxz 0.0785 -0.0245 -0.0723 -0.1085 0.1641 0.2848 0.4808
15 Li :fyyz 0.0785 0.0245 -0.0723 -0.1085 0.1641 -0.2848 0.4808
16 Li :fzzz 0.0966 0.0000 -0.1330 -0.0649 0.2685 -0.0000 -0.2651
17 F :s 0.0024 0.0000 -0.0222 0.0111 0.0098 -0.0000 -0.0330
18 F :s 0.0903 0.0000 -0.2555 0.1317 -0.1299 -0.0000 -0.1366
19 F :s 0.0374 0.0000 0.1093 -0.0231 0.0764 -0.0000 -0.0074
20 F :s -0.3265 -0.0000 -0.5456 0.0307 -1.1719 0.0000 1.1868
21 F :pz -0.0812 -0.0000 -0.1402 -0.0042 0.2901 0.0000 0.2236
22 F :pz -0.0609 0.0000 0.1370 -0.0261 -0.1739 -0.0000 -0.0136
23 F :pz 0.0511 -0.0000 -0.3687 0.2402 0.3729 -0.0000 -0.0823
24 F :dxx 0.0037 0.0004 0.0124 -0.0039 0.0064 0.0015 0.0026
25 F :dyy 0.0037 -0.0004 0.0124 -0.0039 0.0064 -0.0015 0.0026
26 F :dzz 0.0023 0.0000 0.0113 -0.0014 0.0038 0.0000 0.0024
27 F :dxx 0.0227 0.0035 0.0806 -0.0133 0.0566 -0.0037 -0.0073
28 F :dyy 0.0227 -0.0035 0.0806 -0.0133 0.0566 0.0037 -0.0073
29 F :dzz 0.0383 0.0000 0.0805 -0.0250 0.0785 -0.0000 -0.0201
30 F :fxxz 0.0049 -0.0004 -0.0095 0.0017 0.0125 0.0006 0.0005
31 F :fyyz 0.0049 0.0004 -0.0095 0.0017 0.0125 -0.0006 0.0005
32 F :fzzz 0.0040 -0.0000 -0.0093 0.0016 0.0122 0.0000 0.0008
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 -0.0000
2 Li :px 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 0.0000
3 Li :px 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000
4 Li :dxz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000
5 Li :dxz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000
6 Li :fxxx 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041
7 Li :fxyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124
8 Li :fxzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000
9 F :px -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000
10 F :px 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000
11 F :px -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000
13 F :dxz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000
14 F :fxxx -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001
15 F :fxyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003
16 F :fxzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000
Orbital 8 9 10 11
1 Li :px -3.6985 4.5685 -1.0734 1.7347
2 Li :px 1.2902 -1.0619 0.4016 -0.9585
3 Li :px 1.6052 -2.1316 0.4543 -0.6490
4 Li :dxz -1.0680 -0.6770 -0.5411 0.7664
5 Li :dxz 0.2213 0.0979 -0.4662 -0.0980
6 Li :fxxx 0.3208 -0.3141 0.0316 -0.0562
7 Li :fxyy 0.3208 -0.3141 0.0316 -0.0562
8 Li :fxzz -0.4894 -0.8068 -0.4863 0.3323
9 F :px 0.2807 0.1545 -0.2023 0.2486
10 F :px 0.0452 0.0187 -1.5554 -0.1061
11 F :px 0.7482 0.5713 2.5190 -1.0280
12 F :dxz 0.0178 0.0094 0.0086 -0.0045
13 F :dxz -0.0249 -0.0421 0.0452 1.1117
14 F :fxxx -0.0047 -0.0027 0.1049 0.0144
15 F :fxyy -0.0047 -0.0027 0.1049 0.0144
16 F :fxzz -0.0037 -0.0005 0.1051 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2744 -0.2645 0.1819 0.0648 -3.6887 -0.2534 0.0000
2 Li :py 0.0862 0.5058 1.6491 -0.8440 3.9546 0.2362 -0.0000
3 Li :py 0.1103 -1.0891 -1.1471 0.2836 0.7067 0.0684 -0.0000
4 Li :dyz -0.0224 -0.0198 0.0286 0.2416 0.1871 -1.0516 -0.0000
5 Li :dyz -0.0353 0.1399 -0.3588 -1.1820 -0.2366 0.7595 -0.0000
6 Li :fxxy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 -0.6124
7 Li :fyyy 0.0035 -0.0182 -0.0572 0.0264 -0.1973 -0.1117 0.2041
8 Li :fyzz -0.0072 -0.0135 -0.0599 0.0592 -0.1868 0.4512 -0.0000
9 F :py -0.9099 0.0678 -0.1101 0.2859 0.1348 0.0303 0.0000
10 F :py 0.0013 0.0088 -0.0007 -0.1760 -0.0340 -0.0269 -0.0000
11 F :py -0.0501 -0.0005 -0.0085 0.2345 0.0910 -0.1667 0.0000
13 F :dyz 0.0120 -0.0010 -0.0010 0.0094 0.0156 0.0304 -0.0000
14 F :fxxy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 -0.0003
15 F :fyyy -0.0003 -0.0006 0.0001 0.0132 0.0028 0.0025 0.0001
16 F :fyzz -0.0013 -0.0006 -0.0002 0.0131 0.0013 0.0023 -0.0000
Orbital 8 9 10 11
1 Li :py -3.6985 4.5685 -1.0734 1.7347
2 Li :py 1.2902 -1.0619 0.4016 -0.9585
3 Li :py 1.6052 -2.1316 0.4543 -0.6490
4 Li :dyz -1.0680 -0.6770 -0.5411 0.7664
5 Li :dyz 0.2213 0.0979 -0.4662 -0.0980
6 Li :fxxy 0.3208 -0.3141 0.0316 -0.0562
7 Li :fyyy 0.3208 -0.3141 0.0316 -0.0562
8 Li :fyzz -0.4894 -0.8068 -0.4863 0.3323
9 F :py 0.2807 0.1545 -0.2023 0.2486
10 F :py 0.0452 0.0187 -1.5554 -0.1061
11 F :py 0.7482 0.5713 2.5190 -1.0280
12 F :dyz 0.0178 0.0094 0.0086 -0.0045
13 F :dyz -0.0249 -0.0421 0.0452 1.1117
14 F :fxxy -0.0047 -0.0027 0.1049 0.0144
15 F :fyyy -0.0047 -0.0027 0.1049 0.0144
16 F :fyzz -0.0037 -0.0005 0.1051 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2404 1.2038 0.8172 -0.1472 0.0427 0.0506
2 Li :dxy 1.1619 -0.7791 -0.4715 0.0251 -0.0241 -0.0059
3 Li :fxyz -0.0489 -0.5696 0.8185 -0.2404 0.0333 0.0861
4 F :dxy 0.0007 -0.0029 0.0089 -0.0107 -0.0229 1.1647
5 F :dxy 0.0069 0.0074 0.0125 1.0376 0.0020 -0.6058
6 F :fxyz -0.0007 -0.0012 0.0004 -0.0011 1.0008 0.0241
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:14:21 2019
Host name : nazare063.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 -26.1133
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4294
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 : -107.2612645837865131
Iter. 1: Coupled cluster CC2 energy : -107.2610786953647306
Iter. 2: Coupled cluster CC2 energy : -107.2643888166640238
Iter. 3: Coupled cluster CC2 energy : -107.2656225011232038
Iter. 4: Coupled cluster CC2 energy : -107.2655015450586262
Iter. 5: Coupled cluster CC2 energy : -107.2654804442442611
Iter. 6: Coupled cluster CC2 energy : -107.2655170377377658
Iter. 7: Coupled cluster CC2 energy : -107.2655209055570822
Iter. 8: Coupled cluster CC2 energy : -107.2655189477492002
Iter. 9: Coupled cluster CC2 energy : -107.2655190302506583
Iter. 10: Coupled cluster CC2 energy : -107.2655189193901180
Iter. 11: Coupled cluster CC2 energy : -107.2655188991348183
Iter. 12: Coupled cluster CC2 energy : -107.2655188882127106
Iter. 13: Coupled cluster CC2 energy : -107.2655188898003473
CC2 energy converged to within 0.10D-07 is -107.265518889800
Final 2-norm of the CC vector function: 9.00894344D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9810776771
Total MP2 energy: -107.2612645838
Total CC2 energy: -107.2655188898
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2198696829 5.9829584174
2 0.2739764798 7.4552792568
3 0.2797151537 7.6114365175
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.045649206906148
@@ 1 2 -106.991542409984717
@@ 1 3 -106.985803736069016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9790 %
Double Excitation Contribution : 8.0210 %
||T1||/||T2|| : 3.3863
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 | | 0.867732 |
| 1 1 | 2 2 | 30 | | -0.307292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.065819 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062667 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.084246 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.059142 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062667 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.084246 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.059142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.191811
Printed all double excitations greater than 0.056643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4060 %
Double Excitation Contribution : 7.5940 %
||T1||/||T2|| : 3.4883
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 | | 0.602464 |
| 2 2 | 2 1 | 58 | | -0.289335 |
| 3 3 | 1 1 | 72 | | -0.602464 |
| 3 3 | 2 1 | 73 | | 0.289335 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064815 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.070818 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.055885 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.055885 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064815 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.070818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192256
Printed all double excitations greater than 0.055114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2254 %
Double Excitation Contribution : 8.7746 %
||T1||/||T2|| : 3.2244
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 | | 0.622986 |
| 2 2 | 2 1 | 58 | | -0.248606 |
| 3 3 | 1 1 | 72 | | 0.622986 |
| 3 3 | 2 1 | 73 | | -0.248606 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065014 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072051 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.070906 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.061898 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.061898 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065014 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.072051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059244
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188666200 5.9556636863
2 0.2691204464 7.3231398669
3 0.2726788814 7.4199698067
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.046652269846916
@@ 1 2 -106.996398443357222
@@ 1 3 -106.992840008437952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7998 %
Double Excitation Contribution (+/-): 1.1712 % / 2.0290 %
||T1||/||T2|| : 5.4999
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 | | 0.883728 |
| 1 1 | 2 2 | 30 | | -0.320854 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.039111 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.042832 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.039111 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.042832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4085 %
Double Excitation Contribution (+/-): 1.0583 % / 1.5332 %
||T1||/||T2|| : 6.1309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.599068 |
| 2 2 | 2 1 | 58 | | -0.315043 |
| 3 3 | 1 1 | 72 | | 0.599068 |
| 3 3 | 2 1 | 73 | | -0.315043 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007232 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.008065 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006731 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.008780 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.011482 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.006946 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.014180 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014718 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.006533 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007047 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.011418 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.012340 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.017174 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017826 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009033 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009329 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.011136 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011618 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.009015 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.009714 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.013050 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.013919 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.013007 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.013972 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006856 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007303 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007232 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008065 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006731 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.008780 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.011482 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.006946 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.014180 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014718 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.006533 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007047 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.011418 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.012340 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.017174 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017826 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009033 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.009329 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.011136 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011618 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009015 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.009714 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.013050 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.013919 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.013007 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.013972 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006856 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007303 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014932 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.031019 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014219 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015393 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007648 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023739 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.012350 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.006559 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008466 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011340 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.030475 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025452 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012922 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.027943 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026944 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.013098 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.012259 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011756 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013348 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006867 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018539 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.020804 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025452 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012922 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018225 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.013588 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.010689 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008529 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007333 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008047 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009839 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.027943 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.026944 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.013588 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.010689 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006722 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.013098 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.012259 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.008529 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011756 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013348 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007333 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006867 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018539 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.020804 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008047 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009839 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014932 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.031019 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014219 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015393 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007648 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023739 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.012350 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.006559 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008466 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011340 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006468 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007100 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007100 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006468 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007100 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.006439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2584 %
Double Excitation Contribution (+/-): 0.8051 % / 1.9365 %
||T1||/||T2|| : 5.9561
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 | | -0.611574 |
| 2 2 | 2 1 | 58 | | 0.303114 |
| 3 3 | 1 1 | 72 | | 0.611574 |
| 3 3 | 2 1 | 73 | | -0.303114 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.034153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033116
*******************************************************************************
--------------------------
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 0.2094533681 5.6995160721
2 0.2854324705 7.7670126218
3 0.2920257595 7.9464251407
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.056065521748422
@@ 2 2 -106.980086419263117
@@ 2 3 -106.973493130308626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8635 %
Double Excitation Contribution : 8.1365 %
||T1||/||T2|| : 3.3601
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 | | 0.866053 |
| 1 2 | 2 1 | 32 | | -0.311405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.058167 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074624 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.094938 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.066395 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062474 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.082431 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.058275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1163 %
Double Excitation Contribution : 7.8837 %
||T1||/||T2|| : 3.4183
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 | | 0.849523 |
| 2 1 | 2 2 | 17 | | -0.411480 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061131 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085645 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058964 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058531 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084021 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058885 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.191955
Printed all double excitations greater than 0.056156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2321 %
Double Excitation Contribution : 7.7679 %
||T1||/||T2|| : 3.4458
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 | | 0.257160 |
| 1 2 | 2 1 | 32 | | 0.803569 |
| 1 2 | 3 1 | 33 | | 0.372551 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.059709 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.092270 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064706 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.077910 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.057089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055742
*******************************************************************************
--------------------------
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 0.2089417762 5.6855949486
2 0.2844154434 7.7393379043
3 0.2895150634 7.8781056246
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.056577113641168
@@ 2 2 -106.981103446448287
@@ 2 3 -106.976003826407307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0384 %
Double Excitation Contribution (+/-): 0.9403 % / 2.0213 %
||T1||/||T2|| : 5.7241
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 | | 0.883595 |
| 1 2 | 2 1 | 32 | | -0.330452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.047633 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.038617 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.042000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9694 %
Double Excitation Contribution (+/-): 1.0474 % / 1.9831 %
||T1||/||T2|| : 5.6566
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 | | 0.864101 |
| 2 1 | 2 2 | 17 | | -0.430906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.038122 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.043013 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.039134 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1442 %
Double Excitation Contribution (+/-): 0.9088 % / 1.9469 %
||T1||/||T2|| : 5.8324
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 | | 0.281158 |
| 1 2 | 2 1 | 32 | | 0.806753 |
| 1 2 | 3 1 | 33 | | 0.382940 |
| 1 2 | 4 1 | 34 | | 0.206033 |
| 1 2 | 6 1 | 36 | | -0.201218 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042815 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | -0.034495 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033798
*******************************************************************************
--------------------------
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 0.2094533681 5.6995160721
2 0.2854324705 7.7670126218
3 0.2920257595 7.9464251407
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.056065521748422
@@ 3 2 -106.980086419263131
@@ 3 3 -106.973493130308626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8635 %
Double Excitation Contribution : 8.1365 %
||T1||/||T2|| : 3.3601
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 | | 0.866053 |
| 1 3 | 2 1 | 38 | | -0.311405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062474 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.082431 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.058275 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.058167 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074624 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.094938 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.066395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1163 %
Double Excitation Contribution : 7.8837 %
||T1||/||T2|| : 3.4183
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 | | 0.849523 |
| 3 1 | 2 2 | 17 | | -0.411480 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058531 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084021 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.058885 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061131 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085645 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.058964 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.191955
Printed all double excitations greater than 0.056156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2321 %
Double Excitation Contribution : 7.7679 %
||T1||/||T2|| : 3.4458
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 | | 0.257160 |
| 1 3 | 2 1 | 38 | | 0.803569 |
| 1 3 | 3 1 | 39 | | 0.372551 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.077910 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.057089 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.059709 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.092270 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.192075
Printed all double excitations greater than 0.055742
*******************************************************************************
--------------------------
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 0.2089417762 5.6855949486
2 0.2844154434 7.7393379043
3 0.2895150634 7.8781056246
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.056577113641168
@@ 3 2 -106.981103446448287
@@ 3 3 -106.976003826407307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0384 %
Double Excitation Contribution (+/-): 0.9403 % / 2.0213 %
||T1||/||T2|| : 5.7241
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 | | 0.883595 |
| 1 3 | 2 1 | 38 | | -0.330452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.042000 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.047633 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.038617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.197016
Printed all double excitations greater than 0.034419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9694 %
Double Excitation Contribution (+/-): 1.0474 % / 1.9831 %
||T1||/||T2|| : 5.6566
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 | | 0.864101 |
| 3 1 | 2 2 | 17 | | -0.430906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042637 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038122 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.043013 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.039134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1442 %
Double Excitation Contribution (+/-): 0.9088 % / 1.9469 %
||T1||/||T2|| : 5.8324
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 | | 0.281158 |
| 1 3 | 2 1 | 38 | | 0.806753 |
| 1 3 | 3 1 | 39 | | 0.382940 |
| 1 3 | 4 1 | 40 | | 0.206033 |
| 1 3 | 6 1 | 42 | | -0.201218 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038909 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042815 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | 0.034495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033798
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2739761719 7.4552708781
2 0.2752558324 7.4900922108
3 0.3499524967 9.5226918438
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.991542717892941
@@ 4 2 -106.990263057423491
@@ 4 3 -106.915566393067891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9935 %
Double Excitation Contribution : 8.0065 %
||T1||/||T2|| : 3.3897
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 | | 0.601177 |
| 2 3 | 2 1 | 29 | | -0.288722 |
| 3 2 | 1 1 | 13 | | 0.601056 |
| 3 2 | 2 1 | 14 | | -0.288662 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.059446 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066958 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.066971 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.059458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191826
Printed all double excitations greater than 0.056592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2659 %
Double Excitation Contribution : 7.7341 %
||T1||/||T2|| : 3.4540
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 | | -0.603673 |
| 2 3 | 2 1 | 29 | | 0.286085 |
| 3 2 | 1 1 | 13 | | 0.603819 |
| 3 2 | 2 1 | 14 | | -0.286153 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.059589 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066720 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.066702 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.059573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192110
Printed all double excitations greater than 0.055620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8198 %
Double Excitation Contribution : 8.1802 %
||T1||/||T2|| : 3.3503
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 | | 0.297169 |
| 2 3 | 2 1 | 29 | | 0.590237 |
| 3 2 | 1 1 | 13 | | 0.297316 |
| 3 2 | 2 1 | 14 | | 0.590526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.063646 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.063613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.191645
Printed all double excitations greater than 0.057202
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2726812507 7.4200342803
2 0.2749618261 7.4820918923
3 0.3492551812 9.5037169229
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.992837639075333
@@ 4 2 -106.990557063728659
@@ 4 3 -106.916263708600681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2584 %
Double Excitation Contribution (+/-): 0.8051 % / 1.9365 %
||T1||/||T2|| : 5.9561
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 | | 0.611653 |
| 2 3 | 2 1 | 29 | | -0.303123 |
| 3 2 | 1 1 | 13 | | 0.611527 |
| 3 2 | 2 1 | 14 | | -0.303059 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033524 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1218 %
Double Excitation Contribution (+/-): 0.8349 % / 2.0432 %
||T1||/||T2|| : 5.8090
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 | | -0.618843 |
| 2 3 | 2 1 | 29 | | 0.294131 |
| 3 2 | 1 1 | 13 | | 0.618976 |
| 3 2 | 2 1 | 14 | | -0.294192 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034405 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197101
Printed all double excitations greater than 0.033930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9569 %
Double Excitation Contribution (+/-): 0.9537 % / 2.0894 %
||T1||/||T2|| : 5.6446
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 | | 0.315145 |
| 2 3 | 2 1 | 29 | | 0.599402 |
| 3 2 | 1 1 | 13 | | 0.315339 |
| 3 2 | 2 1 | 14 | | 0.599779 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007071 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007066 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008019 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013691 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009560 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.032005 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015570 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015383 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007087 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022812 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008331 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008582 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007434 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008077 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009279 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009655 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007029 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007853 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008378 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.007021 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007611 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025940 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012830 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016953 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017712 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008404 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011115 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012190 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.013406 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.014978 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.010875 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.011878 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.017121 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.018497 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.010839 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.011403 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.009529 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.010356 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012742 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.013602 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.013380 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.014365 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017418 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019306 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.025394 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.028280 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009253 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.013993 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012877 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013554 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.018931 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.020013 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010885 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014691 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019977 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008142 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.007081 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008081 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.008793 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.011519 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.019417 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021682 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008326 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.008577 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007430 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008073 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009275 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.009650 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007024 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007847 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008372 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014681 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019966 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008138 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008014 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013681 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.013397 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.014968 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.010866 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.011869 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.017109 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.018484 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.010832 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.011395 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.009523 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.010350 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.019412 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021668 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.031981 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015558 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015374 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007083 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022799 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.007016 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007606 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009552 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.007077 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008077 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.008788 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.011512 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012735 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.013595 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.013373 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.014357 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012821 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017702 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012182 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010875 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025927 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017412 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019295 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.028260 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.013982 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013546 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.020001 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016943 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.025375 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008400 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009246 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012869 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011107 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.018921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.006978
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 : -107.2655188898003473
Iter. 1: Coupled cluster CCSD energy : -107.2538059054618174
Iter. 2: Coupled cluster CCSD energy : -107.2568912891836845
Iter. 3: Coupled cluster CCSD energy : -107.2586026560714174
Iter. 4: Coupled cluster CCSD energy : -107.2584357717053365
Iter. 5: Coupled cluster CCSD energy : -107.2583771855056796
Iter. 6: Coupled cluster CCSD energy : -107.2583645472274441
Iter. 7: Coupled cluster CCSD energy : -107.2583549554401401
Iter. 8: Coupled cluster CCSD energy : -107.2583496486469414
Iter. 9: Coupled cluster CCSD energy : -107.2583503080561655
Iter. 10: Coupled cluster CCSD energy : -107.2583503566154235
Iter. 11: Coupled cluster CCSD energy : -107.2583504771790217
Iter. 12: Coupled cluster CCSD energy : -107.2583504949749482
Iter. 13: Coupled cluster CCSD energy : -107.2583504707337454
Iter. 14: Coupled cluster CCSD energy : -107.2583504527145664
Iter. 15: Coupled cluster CCSD energy : -107.2583504492580886
CCSD energy converged to within 0.10D-07 is -107.258350449258
Final 2-norm of the CC vector function: 8.09682597D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2655188898
Total CCSD energy: -107.2583504493
+--------------------------------------------+
! 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 0.2603922969 7.0856348376
2 0.3051680830 8.3040459557
3 0.3214929390 8.7482678830
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.997958152309209
@@ 1 2 -106.953182366237968
@@ 1 3 -106.936857510291517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3393 %
Double Excitation Contribution : 4.6607 %
||T1||/||T2|| : 4.5228
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 | | 0.860151 |
| 1 1 | 2 2 | 30 | | -0.349681 |
| 1 1 | 4 2 | 32 | | -0.205226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.050070 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.043668 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.053509 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.047716 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.053509 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.047716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195284
Printed all double excitations greater than 0.043177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2439 %
Double Excitation Contribution : 4.7561 %
||T1||/||T2|| : 4.4750
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 | | 0.580367 |
| 2 2 | 2 1 | 58 | | -0.333467 |
| 3 3 | 1 1 | 72 | | -0.580367 |
| 3 3 | 2 1 | 73 | | 0.333467 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.051159 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.051159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.043617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0837 %
Double Excitation Contribution : 4.9163 %
||T1||/||T2|| : 4.3978
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 | | 0.629751 |
| 2 2 | 2 1 | 58 | | -0.260575 |
| 3 3 | 1 1 | 72 | | 0.629751 |
| 3 3 | 2 1 | 73 | | -0.260575 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.051608 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.046174 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.051608 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.046174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044346
--------------------------
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 0.2578054801 7.0152439699
2 0.2962680221 8.0618629782
3 0.3019489965 8.2164501553
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.000544969178719
@@ 1 2 -106.962082427167061
@@ 1 3 -106.956401452769683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3638 %
Double Excitation Contribution (+/-): 0.4824 % / 1.1537 %
||T1||/||T2|| : 7.7536
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 | | 0.859635 |
| 1 1 | 2 2 | 30 | | -0.361197 |
| 1 1 | 4 2 | 32 | | -0.230286 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.026836 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.026836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5945 %
Double Excitation Contribution (+/-): 0.5025 % / 0.9030 %
||T1||/||T2|| : 8.3757
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 | | 0.559075 |
| 2 2 | 2 1 | 58 | | -0.356689 |
| 3 3 | 1 1 | 72 | | 0.559075 |
| 3 3 | 2 1 | 73 | | -0.356689 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.004787 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006132 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005391 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005718 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009131 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005625 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.007441 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.008318 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.004746 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.005604 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.006128 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.006822 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.010633 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.011877 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.007497 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008224 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007190 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.008233 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.004977 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005730 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006698 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | -0.004906 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.008677 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.010277 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.005050 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.005995 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008755 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010514 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006112 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007125 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.004787 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006132 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005391 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005718 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009131 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005625 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.007441 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.008318 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.004746 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005604 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006128 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.006822 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010633 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.011877 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.007497 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008224 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007190 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008233 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.004977 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.005730 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.006698 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.004906 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008677 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010277 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.005050 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005995 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008755 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010514 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006112 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007125 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007450 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.019010 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.009381 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.012919 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006495 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020341 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009566 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.005039 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008427 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012022 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005957 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014377 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014206 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005949 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.017076 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.015077 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.008610 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.007305 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008548 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009755 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005036 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013030 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015440 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014206 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005949 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.012942 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011961 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007531 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007436 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006265 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006451 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007679 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008939 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.017076 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.015077 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011961 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007531 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009011 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.008610 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.007305 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007436 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008548 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009755 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006265 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006451 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005036 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013030 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015440 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007679 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008939 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007450 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.019010 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.009381 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.012919 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006495 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020341 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009566 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005039 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008427 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012022 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005957 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006587 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007149 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007149 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006587 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007149 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.004742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5052 %
Double Excitation Contribution (+/-): 0.3412 % / 1.1536 %
||T1||/||T2|| : 8.1178
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 | | -0.578466 |
| 2 2 | 2 1 | 58 | | 0.347836 |
| 3 3 | 1 1 | 72 | | 0.578466 |
| 3 3 | 2 1 | 73 | | -0.347836 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006551 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005749 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005774 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009584 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005657 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007401 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.008700 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.005593 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.006212 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.007307 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.010624 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012457 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006873 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008272 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007260 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.008608 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | -0.004951 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.005844 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006997 |
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.004911 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.008845 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010697 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.005902 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008918 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010929 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005785 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007028 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006551 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005749 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005774 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009584 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005657 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.007401 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.008700 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.005593 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.006212 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.007307 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.010624 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012457 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006873 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008272 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007260 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.008608 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.004951 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.005844 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.006997 |
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.004911 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.008845 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010697 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.005902 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008918 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010929 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005785 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007028 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.008079 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.020194 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.009913 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013484 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.006798 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021176 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009795 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.005100 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008380 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011844 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005315 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.017089 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.005601 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016729 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.013839 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.020389 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.006584 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010373 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008462 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010734 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.005420 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013285 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016374 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.005601 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016729 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.014675 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.006650 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.013534 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.008367 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005550 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007278 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007187 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009148 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.013839 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020389 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.006650 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.013534 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009593 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.006584 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.010373 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008367 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008462 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010734 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005550 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007278 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005420 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013285 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016374 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007187 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009148 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008079 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020194 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.009913 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013484 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006798 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021176 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009795 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.005100 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008380 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011844 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005315 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006832 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007403 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007294 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006832 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007294 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.004890
*******************************************************************************
--------------------------
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 0.2446628983 6.6576161287
2 0.3221726209 8.7667629679
3 0.3255285211 8.8580816597
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.013687550915009
@@ 2 2 -106.936177828408077
@@ 2 3 -106.932821928129812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1170 %
Double Excitation Contribution : 4.8830 %
||T1||/||T2|| : 4.4135
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 | | 0.861353 |
| 1 2 | 2 1 | 32 | | -0.347631 |
| 1 2 | 4 1 | 34 | | -0.212872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.044934 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.068058 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.062872 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.053567 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.047584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3583 %
Double Excitation Contribution : 4.6417 %
||T1||/||T2|| : 4.5325
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 | | 0.811062 |
| 2 1 | 2 2 | 17 | | -0.478971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.052506 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045953 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.050833 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045441 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.044691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2809 %
Double Excitation Contribution : 4.7191 %
||T1||/||T2|| : 4.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.289655 |
| 1 2 | 2 1 | 32 | | 0.767308 |
| 1 2 | 3 1 | 33 | | 0.421758 |
| 1 2 | 6 1 | 36 | | -0.210339 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.062500 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058931 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.048048 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043447
*******************************************************************************
--------------------------
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 0.2421264743 6.5885965197
2 0.3197862245 8.7018258205
3 0.3215936842 8.7510093004
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.016223974954912
@@ 2 2 -106.938564224737405
@@ 2 3 -106.936756765053076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3944 %
Double Excitation Contribution (+/-): 0.4040 % / 1.2016 %
||T1||/||T2|| : 7.8284
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 | | 0.861258 |
| 1 2 | 2 1 | 32 | | -0.372143 |
| 1 2 | 4 1 | 34 | | -0.236936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.033267 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.031248 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.026927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.4263 % / 1.1353 %
||T1||/||T2|| : 7.9395
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 | | 0.811962 |
| 2 1 | 2 2 | 17 | | -0.500143 |
| 2 1 | 3 2 | 18 | | 0.210177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025564 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4524 %
Double Excitation Contribution (+/-): 0.3852 % / 1.1623 %
||T1||/||T2|| : 7.9760
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 | | 0.328130 |
| 1 2 | 2 1 | 32 | | 0.753232 |
| 1 2 | 3 1 | 33 | | 0.431826 |
| 1 2 | 4 1 | 34 | | 0.209456 |
| 1 2 | 6 1 | 36 | | -0.242520 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.028619 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024880
*******************************************************************************
--------------------------
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 0.2446628983 6.6576161287
2 0.3221726209 8.7667629679
3 0.3255285211 8.8580816597
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.013687550915009
@@ 3 2 -106.936177828408077
@@ 3 3 -106.932821928129812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1170 %
Double Excitation Contribution : 4.8830 %
||T1||/||T2|| : 4.4135
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 | | 0.861353 |
| 1 3 | 2 1 | 38 | | -0.347631 |
| 1 3 | 4 1 | 40 | | -0.212872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.053567 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.047584 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.044934 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.068058 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.062872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3583 %
Double Excitation Contribution : 4.6417 %
||T1||/||T2|| : 4.5325
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 | | 0.811062 |
| 3 1 | 2 2 | 17 | | -0.478971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.050833 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045441 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.052506 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045953 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.044691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2809 %
Double Excitation Contribution : 4.7191 %
||T1||/||T2|| : 4.4934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.289655 |
| 1 3 | 2 1 | 38 | | 0.767308 |
| 1 3 | 3 1 | 39 | | 0.421758 |
| 1 3 | 6 1 | 42 | | -0.210339 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.048048 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045135 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.062500 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043447
*******************************************************************************
--------------------------
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 0.2421264743 6.5885965197
2 0.3197862245 8.7018258205
3 0.3215936842 8.7510093004
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.016223974954912
@@ 3 2 -106.938564224737405
@@ 3 3 -106.936756765053090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3944 %
Double Excitation Contribution (+/-): 0.4040 % / 1.2016 %
||T1||/||T2|| : 7.8284
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 | | 0.861258 |
| 1 3 | 2 1 | 38 | | -0.372143 |
| 1 3 | 4 1 | 40 | | -0.236936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.026927 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.033267 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.031248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4384 %
Double Excitation Contribution (+/-): 0.4263 % / 1.1353 %
||T1||/||T2|| : 7.9395
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 | | 0.811962 |
| 3 1 | 2 2 | 17 | | -0.500143 |
| 3 1 | 3 2 | 18 | | 0.210177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.025533 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.025564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4524 %
Double Excitation Contribution (+/-): 0.3852 % / 1.1623 %
||T1||/||T2|| : 7.9760
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 | | 0.328130 |
| 1 3 | 2 1 | 38 | | 0.753232 |
| 1 3 | 3 1 | 39 | | 0.431826 |
| 1 3 | 4 1 | 40 | | 0.209456 |
| 1 3 | 6 1 | 42 | | -0.242520 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.028619 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024880
*******************************************************************************
--------------------------
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 0.3051674174 8.3040278438
2 0.3064640056 8.3393098035
3 0.3868108229 10.5256579190
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.953183031837639
@@ 4 2 -106.951886443635701
@@ 4 3 -106.871539626341416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0617 %
Double Excitation Contribution : 4.9383 %
||T1||/||T2|| : 4.3875
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 | | 0.579809 |
| 2 3 | 2 1 | 29 | | -0.333144 |
| 3 2 | 1 1 | 13 | | 0.579808 |
| 3 2 | 2 1 | 14 | | -0.333143 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.046139 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194999
Printed all double excitations greater than 0.044445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3037 %
Double Excitation Contribution : 4.6963 %
||T1||/||T2|| : 4.5048
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 | | -0.581837 |
| 2 3 | 2 1 | 29 | | 0.331872 |
| 3 2 | 1 1 | 13 | | 0.581833 |
| 3 2 | 2 1 | 14 | | -0.331870 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.045393 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.045394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2102 %
Double Excitation Contribution : 4.7898 %
||T1||/||T2|| : 4.4584
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 | | 0.360498 |
| 2 3 | 2 1 | 29 | | 0.564011 |
| 3 2 | 1 1 | 13 | | 0.360593 |
| 3 2 | 2 1 | 14 | | 0.564161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.044164 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.044152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043771
*******************************************************************************
--------------------------
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 0.3019500165 8.2164779122
2 0.3060104286 8.3269673457
3 0.3856133363 10.4930726514
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.956400432720741
@@ 4 2 -106.952340020628483
@@ 4 3 -106.872737112927808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5052 %
Double Excitation Contribution (+/-): 0.3412 % / 1.1536 %
||T1||/||T2|| : 8.1177
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 | | 0.578499 |
| 2 3 | 2 1 | 29 | | -0.347763 |
| 3 2 | 1 1 | 13 | | 0.578502 |
| 3 2 | 2 1 | 14 | | -0.347764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006832 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006832 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007294 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007403 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007403 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007294 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013685 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006776 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021251 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007587 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.012952 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.007281 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008682 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011985 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005332 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005281 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007401 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008699 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006213 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007308 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010624 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012459 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007261 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008609 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005845 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.006998 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008845 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010699 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008918 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010930 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005603 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011099 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013840 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018131 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.006583 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008986 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008462 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010536 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005443 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013284 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016305 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005591 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006871 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008269 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.004950 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.004909 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005899 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005783 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007026 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006610 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006645 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010368 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.006181 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005548 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006971 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007184 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008999 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006552 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005750 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005774 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009586 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006552 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005750 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005774 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009586 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009504 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013707 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.022462 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011305 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005655 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.004969 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008059 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.007401 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.008699 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.006213 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.007308 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010624 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012458 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007261 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008609 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005845 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006998 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008845 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010699 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013707 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.022462 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011304 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013685 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006776 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021251 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.005591 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006871 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008269 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.004950 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.004909 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.004969 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008059 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.012952 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.007281 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008682 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011985 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005332 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | -0.005281 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008918 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010930 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007587 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005655 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005899 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005783 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007026 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011099 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018131 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008986 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010536 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005443 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016305 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009504 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.005603 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006610 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010368 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.006181 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006971 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008999 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.013840 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006645 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.006583 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008462 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005548 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013284 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.004891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4285 %
Double Excitation Contribution (+/-): 0.3537 % / 1.2178 %
||T1||/||T2|| : 7.9142
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 | | -0.590237 |
| 2 3 | 2 1 | 29 | | 0.338046 |
| 3 2 | 1 1 | 13 | | 0.590239 |
| 3 2 | 2 1 | 14 | | -0.338047 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006994 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006994 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007477 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007477 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007477 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007477 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014053 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006948 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021757 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007876 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013232 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.007441 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008576 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011725 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005744 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007529 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.008847 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.006309 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007447 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010791 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012655 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007387 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008756 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005918 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.007107 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009011 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010895 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009057 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.011112 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005988 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011475 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014562 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018619 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.006919 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009196 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008848 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010701 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005554 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013780 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016556 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005420 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006646 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007999 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005688 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005576 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006787 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006693 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006797 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010230 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.006170 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005710 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006754 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007177 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008615 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006690 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005873 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005883 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009770 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006690 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005873 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005883 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009770 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011356 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014957 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023382 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011798 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005480 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007170 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009172 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007529 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.008847 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.006309 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.007447 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010791 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012655 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.007387 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.008756 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005918 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.007107 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009011 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010895 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014957 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023382 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.011798 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014053 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006948 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.021756 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.005420 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006646 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007999 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007170 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.009172 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013232 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.007441 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008576 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011725 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005744 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.009057 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.011112 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.007876 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005480 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.005688 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005576 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006787 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011475 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018619 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.009196 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010701 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005554 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016556 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011356 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005988 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006693 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010230 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.006170 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006754 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008615 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014562 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006797 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.006919 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008848 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005710 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013780 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.005014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.3941 % / 1.1971 %
||T1||/||T2|| : 7.8641
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 | | 0.382790 |
| 2 3 | 2 1 | 29 | | 0.560251 |
| 3 2 | 1 1 | 13 | | 0.382742 |
| 3 2 | 2 1 | 14 | | 0.560173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006617 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006618 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007072 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007169 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007170 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007073 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008743 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014825 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.021629 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011008 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013496 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006450 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020271 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005573 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005412 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.005506 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006581 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007561 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005068 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.005905 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006383 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.007596 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005607 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006946 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013495 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008322 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011413 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012476 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.006200 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.005541 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005325 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006503 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009609 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011562 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.006994 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.008573 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005734 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006695 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.010384 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.012507 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.006873 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.008256 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006040 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007213 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.008344 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.010198 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008959 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010992 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009363 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010013 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.013776 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.017413 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008908 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008386 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010566 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.005134 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012496 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015485 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006495 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006495 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006300 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009978 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015401 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.007282 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006297 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.005670 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.005605 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009316 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010773 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012649 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.005412 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.005506 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006582 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007562 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005069 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.005905 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006384 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.007598 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009979 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015403 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.007283 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008744 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014827 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.006995 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.008575 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005735 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006696 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.010385 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.012509 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.006875 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.008257 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006041 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007214 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010774 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.012651 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.021632 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011010 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013498 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006451 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020274 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005574 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005608 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006947 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006298 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.005670 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.005606 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009317 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.008346 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.010199 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008961 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010994 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008323 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012478 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.005541 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006504 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011563 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006301 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013497 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009365 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010015 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.017416 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.008909 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010567 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.005135 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015487 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011415 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.013778 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.006201 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005325 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008388 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009611 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.005046
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 : -107.2583504492580886
Iter. 1: Coupled cluster CC3 energy : -107.2675370144286262
Iter. 2: Coupled cluster CC3 energy : -107.2669224592937951
Iter. 3: Coupled cluster CC3 energy : -107.2670335947928777
Iter. 4: Coupled cluster CC3 energy : -107.2671053020655449
Iter. 5: Coupled cluster CC3 energy : -107.2671145567276056
Iter. 6: Coupled cluster CC3 energy : -107.2671075491640238
Iter. 7: Coupled cluster CC3 energy : -107.2671080625343905
Iter. 8: Coupled cluster CC3 energy : -107.2671087910573817
Iter. 9: Coupled cluster CC3 energy : -107.2671085891485205
Iter. 10: Coupled cluster CC3 energy : -107.2671086621443521
Iter. 11: Coupled cluster CC3 energy : -107.2671086704810079
CC3 energy converged to within 0.10D-07 is -107.267108670481
Final 2-norm of the CC vector function: 1.11557860D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2583504493
Total CC3 energy: -107.2671086705
+--------------------------------------------+
! 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= 0.321493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559997253 6.9661068837
2 0.3043510795 8.2818141593
3 0.3172876850 8.6338371024
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.011108945146532
@@ 1 2 -106.962757590970071
@@ 1 3 -106.949820985453599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7954 %
Double Excitation Contribution : 9.2046 %
||T1||/||T2|| : 3.1407
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 | | 0.840915 |
| 1 1 | 2 2 | 30 | | -0.334959 |
| 1 1 | 3 2 | 31 | | 0.192414 |
| 1 1 | 4 2 | 32 | | -0.198002 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069926 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067931 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.091615 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067931 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.091615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.190573
Printed all double excitations greater than 0.060678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8758 %
Double Excitation Contribution : 8.1242 %
||T1||/||T2|| : 3.3629
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 | | 0.568617 |
| 2 2 | 2 1 | 58 | | -0.329950 |
| 3 3 | 1 1 | 72 | | -0.568617 |
| 3 3 | 2 1 | 73 | | 0.329950 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065554 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072901 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065554 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.072901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191704
Printed all double excitations greater than 0.057006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3382 %
Double Excitation Contribution : 9.6618 %
||T1||/||T2|| : 3.0578
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 | | 0.607505 |
| 2 2 | 2 1 | 58 | | -0.269950 |
| 3 3 | 1 1 | 72 | | 0.607505 |
| 3 3 | 2 1 | 73 | | -0.269950 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067187 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.075389 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.071913 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.066137 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.066137 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067187 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.075389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.190093
Printed all double excitations greater than 0.062167
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= 0.317288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256013 6.966456
2 0.304359 8.282025
3 0.317300 8.634175
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.949808562998285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8133 %
Double Excitation Contribution : 9.1867 %
||T1||/||T2|| : 3.1441
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 | | 0.841002 |
| 1 1 | 2 2 | 30 | | -0.334986 |
| 1 1 | 3 2 | 31 | | 0.192429 |
| 1 1 | 4 2 | 32 | | -0.198022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069873 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067807 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.091487 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067807 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.091487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190592
Printed all double excitations greater than 0.060619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8865 %
Double Excitation Contribution : 8.1135 %
||T1||/||T2|| : 3.3653
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 | | 0.568674 |
| 2 2 | 2 1 | 58 | | -0.329939 |
| 3 3 | 1 1 | 72 | | -0.568674 |
| 3 3 | 2 1 | 73 | | 0.329939 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065479 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072846 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065479 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.072846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3568 %
Double Excitation Contribution : 9.6432 %
||T1||/||T2|| : 3.0610
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 | | 0.607565 |
| 2 2 | 2 1 | 58 | | -0.269984 |
| 3 3 | 1 1 | 72 | | 0.607565 |
| 3 3 | 2 1 | 73 | | -0.269984 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067094 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.075314 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.071769 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.066051 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.066051 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067094 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.075314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190112
Printed all double excitations greater than 0.062107
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= 0.304359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256053 6.967554
2 0.304365 8.282186
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.962743934246660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8675 %
Double Excitation Contribution : 9.1325 %
||T1||/||T2|| : 3.1544
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 | | 0.841265 |
| 1 1 | 2 2 | 30 | | -0.335082 |
| 1 1 | 3 2 | 31 | | 0.192464 |
| 1 1 | 4 2 | 32 | | -0.198072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069712 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067428 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.091102 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067428 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.091102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190649
Printed all double excitations greater than 0.060440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9193 %
Double Excitation Contribution : 8.0807 %
||T1||/||T2|| : 3.3727
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 | | 0.568819 |
| 2 2 | 2 1 | 58 | | -0.329937 |
| 3 3 | 1 1 | 72 | | -0.568819 |
| 3 3 | 2 1 | 73 | | 0.329937 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065240 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.072661 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065240 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.072661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191749
Printed all double excitations greater than 0.056853
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256214 6.971939
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256214 6.971944
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 -107.010894445442602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0582 %
Double Excitation Contribution : 8.9418 %
||T1||/||T2|| : 3.1911
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 | | 0.842021 |
| 1 1 | 2 2 | 30 | | -0.335741 |
| 1 1 | 3 2 | 31 | | 0.192327 |
| 1 1 | 4 2 | 32 | | -0.198513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | 0.069136 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066061 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.089717 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066061 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.089717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.190849
Printed all double excitations greater than 0.059806
--------------------------
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= 0.301949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2542382428 6.9181745057
2 0.2972213182 8.0878034855
3 0.3020129617 8.2181907359
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.012870427682230
@@ 1 2 -106.969887352260514
@@ 1 3 -106.965095708827960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3915 %
Double Excitation Contribution (+/-): 1.2927 % / 2.3158 %
||T1||/||T2|| : 5.1684
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 | | 0.855971 |
| 1 1 | 2 2 | 30 | | -0.350605 |
| 1 1 | 4 2 | 32 | | -0.222724 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.041724 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.046324 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.041724 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.046324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4151 %
Double Excitation Contribution (+/-): 1.1171 % / 1.4678 %
||T1||/||T2|| : 6.1389
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 | | 0.559299 |
| 2 2 | 2 1 | 58 | | -0.354219 |
| 3 3 | 1 1 | 72 | | 0.559299 |
| 3 3 | 2 1 | 73 | | -0.354219 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007574 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009864 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007894 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.013710 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014359 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008105 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008975 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010031 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010719 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.016095 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017163 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.010698 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.011279 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009812 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010805 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007440 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008462 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009882 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011533 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006549 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009835 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011686 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006840 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007859 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007574 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009864 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007894 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013710 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014359 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008105 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008975 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010031 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010719 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016095 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017163 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010698 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011279 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009812 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010805 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007440 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008462 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009882 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011533 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006549 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009835 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006840 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007859 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012200 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028173 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.013759 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015682 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007600 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022541 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013818 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007022 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010123 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013152 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029856 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027692 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010979 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.028944 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024663 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014784 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011814 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011250 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012477 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014827 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017508 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027692 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010979 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023286 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018986 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011947 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011703 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007964 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008146 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008423 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009978 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.028944 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024663 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018986 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011947 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011867 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014784 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011814 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011703 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011250 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012477 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007964 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008146 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014827 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017508 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008423 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009978 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012200 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028173 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013759 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015682 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007600 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022541 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013818 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007022 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010123 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013152 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006991 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007651 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007651 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006991 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007651 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.006431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2501 %
Double Excitation Contribution (+/-): 0.6627 % / 2.0871 %
||T1||/||T2|| : 5.9469
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 | | -0.575562 |
| 2 2 | 2 1 | 58 | | 0.345707 |
| 3 3 | 1 1 | 72 | | 0.575562 |
| 3 3 | 2 1 | 73 | | -0.345707 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.008062 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006694 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010319 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.013876 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.014971 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.007644 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008999 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.010198 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.011419 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.016204 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.017945 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010024 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011392 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009928 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.011268 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007575 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008823 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010033 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011975 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009974 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012116 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007799 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008062 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006694 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010319 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013876 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014971 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007644 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008999 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010198 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011419 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016204 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017945 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010024 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011392 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009928 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011268 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007575 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008823 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010033 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011975 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009974 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012116 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007799 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.013114 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029765 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.014476 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.016325 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.007930 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.023386 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014163 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007119 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010126 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013025 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.032663 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.011035 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.030202 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.023953 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.032393 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011291 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.016670 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011196 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.013576 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.015244 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.018303 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.011035 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.030202 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.024692 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011201 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.020332 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.012487 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007285 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008991 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008186 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009945 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023953 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.032393 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011201 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.020332 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.012056 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.011291 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016670 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.012487 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011196 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013576 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007285 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008991 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015244 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018303 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008186 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009945 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013114 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.029765 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014476 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016325 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007930 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023386 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014163 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007119 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013025 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007216 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007887 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007787 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007216 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007787 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.006633
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= 0.302013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254239 6.918195
2 0.297222 8.087819
3 0.302014 8.218207
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.965095129178124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3915 %
Double Excitation Contribution (+/-): 1.2927 % / 2.3158 %
||T1||/||T2|| : 5.1684
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 | | 0.855971 |
| 1 1 | 2 2 | 30 | | -0.350605 |
| 1 1 | 4 2 | 32 | | -0.222724 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.041724 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.046324 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.041724 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.046324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4151 %
Double Excitation Contribution (+/-): 1.1171 % / 1.4678 %
||T1||/||T2|| : 6.1389
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 | | 0.559299 |
| 2 2 | 2 1 | 58 | | -0.354219 |
| 3 3 | 1 1 | 72 | | 0.559299 |
| 3 3 | 2 1 | 73 | | -0.354219 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007574 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009864 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007894 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.013710 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014359 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008105 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008975 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010031 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010719 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.016095 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017163 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.010698 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.011279 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009812 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010805 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007440 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008462 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009882 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011533 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006549 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009835 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011686 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006840 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007859 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007574 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009864 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007894 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013710 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014359 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008105 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008975 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010031 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010719 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016095 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017163 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010698 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011279 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009812 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010805 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007440 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008462 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009882 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011533 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006549 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009835 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011686 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006840 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007859 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012200 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028173 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.013759 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015682 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007600 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022541 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013818 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007022 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010123 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013152 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029856 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027692 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010979 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.028944 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024663 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014784 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011814 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011250 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012477 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014827 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017508 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027692 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010979 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023286 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018986 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011947 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011703 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007964 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008146 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008423 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009978 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.028944 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024663 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018986 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011947 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011867 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014784 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011814 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011703 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011250 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012477 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007964 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008146 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014827 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017508 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008423 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009978 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012200 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028173 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013759 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015682 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007600 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022541 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013818 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007022 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010123 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013152 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006991 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007651 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007651 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006991 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007651 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197398
Printed all double excitations greater than 0.006431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2501 %
Double Excitation Contribution (+/-): 0.6627 % / 2.0871 %
||T1||/||T2|| : 5.9469
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 | | -0.575562 |
| 2 2 | 2 1 | 58 | | 0.345707 |
| 3 3 | 1 1 | 72 | | 0.575562 |
| 3 3 | 2 1 | 73 | | -0.345707 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.008062 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006694 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010319 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.013876 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.014971 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | -0.007644 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.008999 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.010198 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.011419 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.016204 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.017945 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.010024 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011392 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.009928 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.011268 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007575 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008823 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.010033 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011975 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009974 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.012116 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.007799 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008062 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006694 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.010319 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013876 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014971 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007644 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008999 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010198 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011419 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016204 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017945 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010024 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011392 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009928 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011268 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007575 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008823 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010033 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011975 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009974 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012116 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007799 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.013114 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029765 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.014476 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.016325 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.007930 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.023386 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014163 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | -0.007119 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010126 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013025 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.032663 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.011035 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.030202 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.023953 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.032393 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.011291 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.016670 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.011196 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.013576 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.015244 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.018303 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.011035 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.030202 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.024692 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.011201 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.020332 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | -0.012487 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007285 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008991 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008186 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009945 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023953 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.032393 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011201 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.020332 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.012056 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.011291 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016670 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.012487 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011196 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013576 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007285 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008991 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015244 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018303 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008186 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009945 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013114 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.029765 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014476 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016325 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007930 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023386 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014163 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007119 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010126 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013025 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007216 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007887 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007787 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007216 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007787 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.006633
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= 0.297222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254260 6.918763
2 0.297223 8.087841
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.969885961495052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4005 %
Double Excitation Contribution (+/-): 1.2890 % / 2.3105 %
||T1||/||T2|| : 5.1751
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 | | 0.856024 |
| 1 1 | 2 2 | 30 | | -0.350598 |
| 1 1 | 4 2 | 32 | | -0.222737 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.041657 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.046254 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.041657 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.046254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4194 %
Double Excitation Contribution (+/-): 1.1149 % / 1.4658 %
||T1||/||T2|| : 6.1441
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 | | 0.559323 |
| 2 2 | 2 1 | 58 | | -0.354220 |
| 3 3 | 1 1 | 72 | | 0.559323 |
| 3 3 | 2 1 | 73 | | -0.354220 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007569 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009862 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.007880 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.013689 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.014337 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008095 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008964 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010018 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.010704 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.016080 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.017147 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.010689 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.011271 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.009806 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.010798 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007436 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008457 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009880 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011530 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006548 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009833 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.011684 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006838 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007857 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007569 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009862 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.007880 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.013689 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.014337 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008095 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008964 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010018 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.010704 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.016080 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.017147 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.010689 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.011271 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.009806 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010798 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007436 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008457 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009880 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011530 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006548 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009833 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.011684 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006838 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007857 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.012180 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.028141 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.013748 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015676 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007597 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022537 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013803 |
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007016 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010119 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013150 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.029800 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027648 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010961 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.028909 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.024630 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.014767 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.011801 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011244 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012471 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.014823 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017504 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027648 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010961 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023255 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.018969 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011933 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.011692 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007961 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008142 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008421 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009975 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.028909 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.024630 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.018969 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011933 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.011864 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.014767 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.011801 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.011692 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011244 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012471 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007961 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008142 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.014823 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017504 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008421 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009975 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.012180 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.028141 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.013748 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015676 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007597 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022537 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013803 |
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007016 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010119 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013150 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006990 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007651 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007651 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006990 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007651 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.006426
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254371 6.921775
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254372 6.921809
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 -107.012736852579735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4816 %
Double Excitation Contribution (+/-): 1.2517 % / 2.2667 %
||T1||/||T2|| : 5.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.856280 |
| 1 1 | 2 2 | 30 | | -0.350883 |
| 1 1 | 4 2 | 32 | | -0.223069 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.040989 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.045620 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.040989 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.045620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037515
*******************************************************************************
--------------------------
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= 0.325529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421379385 6.5889084757
2 0.3196911159 8.6992377821
3 0.3248462850 8.8395170701
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.024970732004888
@@ 2 2 -106.947417554625090
@@ 2 3 -106.942262385487282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9030 %
Double Excitation Contribution : 9.0970 %
||T1||/||T2|| : 3.1611
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 | | 0.841579 |
| 1 2 | 2 1 | 32 | | -0.337396 |
| 1 2 | 4 1 | 34 | | -0.208707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073471 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.101131 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067890 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066544 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.088851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4276 %
Double Excitation Contribution : 8.5724 %
||T1||/||T2|| : 3.2658
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 | | 0.796018 |
| 2 1 | 2 2 | 17 | | -0.473227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061762 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085593 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060033 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084247 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5981 %
Double Excitation Contribution : 8.4019 %
||T1||/||T2|| : 3.3018
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 | | 0.278925 |
| 1 2 | 2 1 | 32 | | 0.756314 |
| 1 2 | 3 1 | 33 | | 0.415590 |
| 1 2 | 4 1 | 34 | | 0.193332 |
| 1 2 | 6 1 | 36 | | -0.205743 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.059284 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.090403 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064239 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.077020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
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= 0.324846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242138 6.588910
2 0.319691 8.699223
3 0.324845 8.839496
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 -106.942263176634441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9030 %
Double Excitation Contribution : 9.0970 %
||T1||/||T2|| : 3.1611
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 | | 0.841578 |
| 1 2 | 2 1 | 32 | | -0.337398 |
| 1 2 | 4 1 | 34 | | -0.208707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073471 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.101131 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067890 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066544 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.088851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4276 %
Double Excitation Contribution : 8.5724 %
||T1||/||T2|| : 3.2658
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 | | 0.796018 |
| 2 1 | 2 2 | 17 | | -0.473227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061762 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085593 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060033 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084247 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5981 %
Double Excitation Contribution : 8.4019 %
||T1||/||T2|| : 3.3018
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 | | 0.278926 |
| 1 2 | 2 1 | 32 | | 0.756313 |
| 1 2 | 3 1 | 33 | | 0.415590 |
| 1 2 | 4 1 | 34 | | 0.193332 |
| 1 2 | 6 1 | 36 | | -0.205743 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.059284 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.090403 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064239 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.077020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
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= 0.319691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242150 6.589237
2 0.319699 8.699465
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 -106.947409214363944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9243 %
Double Excitation Contribution : 9.0757 %
||T1||/||T2|| : 3.1652
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 | | 0.841673 |
| 1 2 | 2 1 | 32 | | -0.337447 |
| 1 2 | 4 1 | 34 | | -0.208714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073336 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.100986 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067891 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066390 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.088690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4470 %
Double Excitation Contribution : 8.5530 %
||T1||/||T2|| : 3.2698
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 | | 0.796126 |
| 2 1 | 2 2 | 17 | | -0.473250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.061630 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.085453 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059896 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.084104 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | 0.061210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.191256
Printed all double excitations greater than 0.058491
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242300 6.593325
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242300 6.593327
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 -107.024808352773150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1881 %
Double Excitation Contribution : 8.8119 %
||T1||/||T2|| : 3.2169
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 | | 0.842924 |
| 1 2 | 2 1 | 32 | | -0.337974 |
| 1 2 | 4 1 | 34 | | -0.208974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071688 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.099246 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067830 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064409 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.086695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059370
*******************************************************************************
--------------------------
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= 0.321594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405499550 6.5456972480
2 0.3179784566 8.6526339542
3 0.3215035622 8.7485569566
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.026558715452325
@@ 2 2 -106.949130213837563
@@ 2 3 -106.945605108255933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7485 %
Double Excitation Contribution (+/-): 0.9379 % / 2.3136 %
||T1||/||T2|| : 5.4548
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 | | 0.857037 |
| 1 2 | 2 1 | 32 | | -0.362320 |
| 1 2 | 4 1 | 34 | | -0.230875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.050532 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.040761 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.045192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8532 %
Double Excitation Contribution (+/-): 0.9862 % / 2.1606 %
||T1||/||T2|| : 5.5478
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 | | 0.808595 |
| 2 1 | 2 2 | 17 | | -0.496740 |
| 2 1 | 3 2 | 18 | | 0.202790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042578 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038705 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0288 %
Double Excitation Contribution (+/-): 0.8474 % / 2.1238 %
||T1||/||T2|| : 5.7146
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 | | 0.312696 |
| 1 2 | 2 1 | 32 | | 0.753407 |
| 1 2 | 3 1 | 33 | | 0.427569 |
| 1 2 | 4 1 | 34 | | 0.215550 |
| 1 2 | 6 1 | 36 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042383 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034474
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= 0.321504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240549 6.545671
2 0.317978 8.652608
3 0.321503 8.748532
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 -106.945606010053595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7485 %
Double Excitation Contribution (+/-): 0.9379 % / 2.3136 %
||T1||/||T2|| : 5.4548
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 | | 0.857037 |
| 1 2 | 2 1 | 32 | | -0.362320 |
| 1 2 | 4 1 | 34 | | -0.230874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.050532 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.040761 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.045192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8532 %
Double Excitation Contribution (+/-): 0.9862 % / 2.1606 %
||T1||/||T2|| : 5.5478
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 | | 0.808595 |
| 2 1 | 2 2 | 17 | | -0.496740 |
| 2 1 | 3 2 | 18 | | 0.202790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042578 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038705 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0288 %
Double Excitation Contribution (+/-): 0.8474 % / 2.1238 %
||T1||/||T2|| : 5.7146
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 | | 0.312696 |
| 1 2 | 2 1 | 32 | | 0.753408 |
| 1 2 | 3 1 | 33 | | 0.427569 |
| 1 2 | 4 1 | 34 | | 0.215551 |
| 1 2 | 6 1 | 36 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.042383 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.038537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034474
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= 0.317978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240562 6.546036
2 0.317986 8.652846
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.949122433835967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7538 %
Double Excitation Contribution (+/-): 0.9361 % / 2.3100 %
||T1||/||T2|| : 5.4595
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 | | 0.857065 |
| 1 2 | 2 1 | 32 | | -0.362327 |
| 1 2 | 4 1 | 34 | | -0.230866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.050487 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.040712 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.045144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8581 %
Double Excitation Contribution (+/-): 0.9844 % / 2.1574 %
||T1||/||T2|| : 5.5523
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 | | 0.808630 |
| 2 1 | 2 2 | 17 | | -0.496747 |
| 2 1 | 3 2 | 18 | | 0.202781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042533 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.038661 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035451
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240657 6.548621
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.026451283040601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8646 %
Double Excitation Contribution (+/-): 0.8974 % / 2.2380 %
||T1||/||T2|| : 5.5582
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 | | 0.857364 |
| 1 2 | 2 1 | 32 | | -0.362856 |
| 1 2 | 4 1 | 34 | | -0.231314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.049548 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | -0.039602 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.044100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035414
*******************************************************************************
--------------------------
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= 0.325529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2421379385 6.5889084757
2 0.3196911159 8.6992377821
3 0.3248462850 8.8395170701
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.024970732004888
@@ 3 2 -106.947417554625090
@@ 3 3 -106.942262385487282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9030 %
Double Excitation Contribution : 9.0970 %
||T1||/||T2|| : 3.1611
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 | | 0.841579 |
| 1 3 | 2 1 | 38 | | -0.337396 |
| 1 3 | 4 1 | 40 | | -0.208707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066544 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.088851 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073471 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.101131 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4276 %
Double Excitation Contribution : 8.5724 %
||T1||/||T2|| : 3.2658
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 | | 0.796018 |
| 3 1 | 2 2 | 17 | | -0.473227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060033 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084247 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061762 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085593 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5981 %
Double Excitation Contribution : 8.4019 %
||T1||/||T2|| : 3.3018
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 | | 0.278925 |
| 1 3 | 2 1 | 38 | | 0.756314 |
| 1 3 | 3 1 | 39 | | 0.415590 |
| 1 3 | 4 1 | 40 | | 0.193332 |
| 1 3 | 6 1 | 42 | | -0.205743 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.077020 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.059284 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.090403 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
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= 0.324846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242138 6.588910
2 0.319691 8.699223
3 0.324845 8.839496
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 -106.942263176634427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9030 %
Double Excitation Contribution : 9.0970 %
||T1||/||T2|| : 3.1611
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 | | 0.841578 |
| 1 3 | 2 1 | 38 | | -0.337398 |
| 1 3 | 4 1 | 40 | | -0.208707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066544 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.088851 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073471 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.101131 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.190686
Printed all double excitations greater than 0.060322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4276 %
Double Excitation Contribution : 8.5724 %
||T1||/||T2|| : 3.2658
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 | | 0.796018 |
| 3 1 | 2 2 | 17 | | -0.473227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060033 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084247 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061762 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085593 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5981 %
Double Excitation Contribution : 8.4019 %
||T1||/||T2|| : 3.3018
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 | | 0.278926 |
| 1 3 | 2 1 | 38 | | 0.756313 |
| 1 3 | 3 1 | 39 | | 0.415590 |
| 1 3 | 4 1 | 40 | | 0.193332 |
| 1 3 | 6 1 | 42 | | -0.205743 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.077020 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.059284 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.090403 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.191414
Printed all double excitations greater than 0.057972
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= 0.319691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242150 6.589237
2 0.319699 8.699465
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 -106.947409214363944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9243 %
Double Excitation Contribution : 9.0757 %
||T1||/||T2|| : 3.1652
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 | | 0.841673 |
| 1 3 | 2 1 | 38 | | -0.337447 |
| 1 3 | 4 1 | 40 | | -0.208714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066390 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.088690 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073336 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.100986 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190708
Printed all double excitations greater than 0.060252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4470 %
Double Excitation Contribution : 8.5530 %
||T1||/||T2|| : 3.2698
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 | | 0.796126 |
| 3 1 | 2 2 | 17 | | -0.473250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059896 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.084104 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.061630 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.085453 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | 0.061210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.191256
Printed all double excitations greater than 0.058491
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242300 6.593325
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242300 6.593327
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 -107.024808352773150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1881 %
Double Excitation Contribution : 8.8119 %
||T1||/||T2|| : 3.2169
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 | | 0.842924 |
| 1 3 | 2 1 | 38 | | -0.337974 |
| 1 3 | 4 1 | 40 | | -0.208974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064409 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.086695 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071688 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.099246 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.190985
Printed all double excitations greater than 0.059370
*******************************************************************************
--------------------------
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= 0.321594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2405499550 6.5456972480
2 0.3179784566 8.6526339542
3 0.3215035622 8.7485569566
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.026558715452310
@@ 3 2 -106.949130213837563
@@ 3 3 -106.945605108255933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7485 %
Double Excitation Contribution (+/-): 0.9379 % / 2.3136 %
||T1||/||T2|| : 5.4548
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 | | 0.857037 |
| 1 3 | 2 1 | 38 | | -0.362320 |
| 1 3 | 4 1 | 40 | | -0.230875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.045192 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.050532 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.040761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8532 %
Double Excitation Contribution (+/-): 0.9862 % / 2.1606 %
||T1||/||T2|| : 5.5478
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 | | 0.808595 |
| 3 1 | 2 2 | 17 | | -0.496740 |
| 3 1 | 3 2 | 18 | | 0.202790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042689 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042578 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0288 %
Double Excitation Contribution (+/-): 0.8474 % / 2.1238 %
||T1||/||T2|| : 5.7146
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 | | 0.312696 |
| 1 3 | 2 1 | 38 | | 0.753407 |
| 1 3 | 3 1 | 39 | | 0.427569 |
| 1 3 | 4 1 | 40 | | 0.215550 |
| 1 3 | 6 1 | 42 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038537 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034474
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= 0.321504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240549 6.545671
2 0.317978 8.652608
3 0.321503 8.748532
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 -106.945606010053595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7485 %
Double Excitation Contribution (+/-): 0.9379 % / 2.3136 %
||T1||/||T2|| : 5.4548
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 | | 0.857037 |
| 1 3 | 2 1 | 38 | | -0.362320 |
| 1 3 | 4 1 | 40 | | -0.230874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.045192 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.050532 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.040761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196722
Printed all double excitations greater than 0.036064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8532 %
Double Excitation Contribution (+/-): 0.9862 % / 2.1606 %
||T1||/||T2|| : 5.5478
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 | | 0.808595 |
| 3 1 | 2 2 | 17 | | -0.496740 |
| 3 1 | 3 2 | 18 | | 0.202790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042689 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042578 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0288 %
Double Excitation Contribution (+/-): 0.8474 % / 2.1238 %
||T1||/||T2|| : 5.7146
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 | | 0.312696 |
| 1 3 | 2 1 | 38 | | 0.753408 |
| 1 3 | 3 1 | 39 | | 0.427569 |
| 1 3 | 4 1 | 40 | | 0.215551 |
| 1 3 | 6 1 | 42 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.038537 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.042383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034474
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= 0.317978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240562 6.546036
2 0.317986 8.652846
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.949122433835967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7538 %
Double Excitation Contribution (+/-): 0.9361 % / 2.3100 %
||T1||/||T2|| : 5.4595
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 | | 0.857065 |
| 1 3 | 2 1 | 38 | | -0.362327 |
| 1 3 | 4 1 | 40 | | -0.230866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.045144 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.050487 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.040712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196727
Printed all double excitations greater than 0.036034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8581 %
Double Excitation Contribution (+/-): 0.9844 % / 2.1574 %
||T1||/||T2|| : 5.5523
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 | | 0.808630 |
| 3 1 | 2 2 | 17 | | -0.496747 |
| 3 1 | 3 2 | 18 | | 0.202781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.042643 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.042533 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.038661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035451
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240657 6.548621
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.026451283040586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8646 %
Double Excitation Contribution (+/-): 0.8974 % / 2.2380 %
||T1||/||T2|| : 5.5582
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 | | 0.857364 |
| 1 3 | 2 1 | 38 | | -0.362856 |
| 1 3 | 4 1 | 40 | | -0.231314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.044100 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.049548 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | 0.039602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196840
Printed all double excitations greater than 0.035414
*******************************************************************************
--------------------------
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= 0.386811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3042906155 8.2801688495
2 0.3056806760 8.3179943211
3 0.3855066631 10.4901699240
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.962818054993733
@@ 4 2 -106.961427994448457
@@ 4 3 -106.881602007421236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2821 %
Double Excitation Contribution : 8.7179 %
||T1||/||T2|| : 3.2358
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 | | 0.566846 |
| 2 3 | 2 1 | 29 | | -0.328785 |
| 3 2 | 1 1 | 13 | | 0.566846 |
| 3 2 | 2 1 | 14 | | -0.328784 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060176 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.067211 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.067211 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191083
Printed all double excitations greater than 0.059052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4823 %
Double Excitation Contribution : 8.5177 %
||T1||/||T2|| : 3.2772
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 | | -0.569028 |
| 2 3 | 2 1 | 29 | | 0.327266 |
| 3 2 | 1 1 | 13 | | 0.569037 |
| 3 2 | 2 1 | 14 | | -0.327271 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060377 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066863 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.066862 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.191293
Printed all double excitations greater than 0.058370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3159 %
Double Excitation Contribution : 8.6841 %
||T1||/||T2|| : 3.2427
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 | | 0.352866 |
| 2 3 | 2 1 | 29 | | 0.552006 |
| 3 2 | 1 1 | 13 | | 0.352957 |
| 3 2 | 2 1 | 14 | | 0.552151 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.063618 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.063601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.191119
Printed all double excitations greater than 0.058938
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= 0.385507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304291 8.280171
2 0.305686 8.318147
3 0.385510 10.490273
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.881598224096507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2821 %
Double Excitation Contribution : 8.7179 %
||T1||/||T2|| : 3.2358
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 | | 0.566848 |
| 2 3 | 2 1 | 29 | | -0.328781 |
| 3 2 | 1 1 | 13 | | 0.566848 |
| 3 2 | 2 1 | 14 | | -0.328781 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060177 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.067212 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.067212 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.191083
Printed all double excitations greater than 0.059052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4870 %
Double Excitation Contribution : 8.5130 %
||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 | | -0.569080 |
| 2 3 | 2 1 | 29 | | 0.327218 |
| 3 2 | 1 1 | 13 | | 0.569079 |
| 3 2 | 2 1 | 14 | | -0.327217 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.060355 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066847 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.066847 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3203 %
Double Excitation Contribution : 8.6797 %
||T1||/||T2|| : 3.2436
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 | | 0.352875 |
| 2 3 | 2 1 | 29 | | 0.552017 |
| 3 2 | 1 1 | 13 | | 0.352966 |
| 3 2 | 2 1 | 14 | | 0.552161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.063601 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.063584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.191123
Printed all double excitations greater than 0.058923
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= 0.305686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304366 8.282229
2 0.305747 8.319793
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.961361894078379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5186 %
Double Excitation Contribution : 8.4814 %
||T1||/||T2|| : 3.2849
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 | | 0.567692 |
| 2 3 | 2 1 | 29 | | -0.329056 |
| 3 2 | 1 1 | 13 | | 0.567692 |
| 3 2 | 2 1 | 14 | | -0.329056 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058894 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066064 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.066064 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.058894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.191331
Printed all double excitations greater than 0.058246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7255 %
Double Excitation Contribution : 8.2745 %
||T1||/||T2|| : 3.3295
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 | | -0.569962 |
| 2 3 | 2 1 | 29 | | 0.327407 |
| 3 2 | 1 1 | 13 | | 0.569963 |
| 3 2 | 2 1 | 14 | | -0.327407 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.059083 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.065711 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.065711 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.059083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057531
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304366 8.282221
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 -106.962742648377940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5220 %
Double Excitation Contribution : 8.4780 %
||T1||/||T2|| : 3.2856
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 | | 0.567695 |
| 2 3 | 2 1 | 29 | | -0.329066 |
| 3 2 | 1 1 | 13 | | 0.567695 |
| 3 2 | 2 1 | 14 | | -0.329066 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.058874 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.066043 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.066043 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.058874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.191334
Printed all double excitations greater than 0.058234
*******************************************************************************
--------------------------
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= 0.385613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3019870175 8.2174847587
2 0.3054414141 8.3114836719
3 0.3846129093 10.4658496479
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.965121653015359
@@ 4 2 -106.961667256412099
@@ 4 3 -106.882495761152185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1575 %
Double Excitation Contribution (+/-): 0.6868 % / 2.1558 %
||T1||/||T2|| : 5.8463
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 | | 0.575373 |
| 2 3 | 2 1 | 29 | | -0.345495 |
| 3 2 | 1 1 | 13 | | 0.575373 |
| 3 2 | 2 1 | 14 | | -0.345495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007225 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007225 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007802 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007900 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007900 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007802 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016641 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007860 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023411 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.016186 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018848 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010471 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010455 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013048 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014366 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015416 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010452 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011675 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016528 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.018249 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010060 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011395 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007646 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008898 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010060 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012005 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009994 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012141 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011470 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021251 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024648 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029826 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011608 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014835 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011324 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013512 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015295 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018389 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007876 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.009210 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010187 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011541 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007815 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.008164 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011961 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011490 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.016283 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009452 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007356 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008797 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008209 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009965 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008124 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010328 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008124 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010328 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017725 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023410 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033693 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016983 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009551 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013370 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014366 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015416 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010452 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011675 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016528 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.018249 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010060 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011395 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007646 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008898 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010060 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.012005 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023410 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033693 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016983 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016641 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007860 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023411 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007876 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.009210 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010187 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011541 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009551 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013370 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018848 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010471 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010455 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013048 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009994 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012141 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.016186 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007815 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021251 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029826 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014835 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013512 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018389 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017725 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011470 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.008164 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011961 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.016283 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009452 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008797 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009965 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024648 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011490 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011608 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011324 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007356 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015295 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.006744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0371 %
Double Excitation Contribution (+/-): 0.7219 % / 2.2411 %
||T1||/||T2|| : 5.7228
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 | | -0.585470 |
| 2 3 | 2 1 | 29 | | 0.337292 |
| 3 2 | 1 1 | 13 | | 0.585468 |
| 3 2 | 2 1 | 14 | | -0.337290 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034714 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8475 %
Double Excitation Contribution (+/-): 0.8999 % / 2.2526 %
||T1||/||T2|| : 5.5427
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 | | 0.375612 |
| 2 3 | 2 1 | 29 | | 0.558263 |
| 3 2 | 1 1 | 13 | | 0.375567 |
| 3 2 | 2 1 | 14 | | 0.558191 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007557 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007657 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007658 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007558 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010535 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016244 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011353 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.031867 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.016417 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016355 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007471 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022267 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007945 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009868 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010118 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008199 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009059 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010522 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011420 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007106 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007900 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007259 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008516 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007568 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028705 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015393 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020363 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021110 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011931 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009492 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007183 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008327 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010961 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013034 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.013238 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.014802 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009419 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010511 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.015906 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.018019 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009411 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010819 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007872 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009127 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.009458 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.011394 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.010078 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.012232 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016740 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019422 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.024242 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.028035 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008142 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014451 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011072 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013453 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014327 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017369 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012226 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016254 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023351 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.010981 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007767 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010047 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.017456 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021825 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009869 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010119 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008200 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009060 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010524 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011422 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007107 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007901 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007260 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008517 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016256 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023354 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010982 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010536 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016246 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.013240 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.014804 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009420 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010512 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.015908 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.018022 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009413 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010821 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007873 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009128 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.017458 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021828 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.031871 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.016419 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016357 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007472 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022269 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007946 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007569 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011354 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007768 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010048 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.009459 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.011395 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.010079 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.012234 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015395 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021113 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009493 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008328 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013036 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012227 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028708 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016742 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019425 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.028039 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014453 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013454 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017371 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020365 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.024245 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011932 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008143 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007184 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011073 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010962 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.007102
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= 0.384613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301977 8.217220
2 0.305432 8.311217
3 0.384602 10.465565
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.882506206884258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1574 %
Double Excitation Contribution (+/-): 0.6868 % / 2.1558 %
||T1||/||T2|| : 5.8463
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 | | 0.575378 |
| 2 3 | 2 1 | 29 | | -0.345487 |
| 3 2 | 1 1 | 13 | | 0.575379 |
| 3 2 | 2 1 | 14 | | -0.345487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007225 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007225 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007802 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007900 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007900 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007802 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016641 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007860 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023411 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.016186 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018848 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010471 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010454 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013048 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.014366 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.015416 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010452 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011675 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016528 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.018249 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.010060 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011395 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007646 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008898 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010060 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012005 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009994 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012141 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011470 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021251 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.024648 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029827 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011608 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014835 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011324 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013512 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015295 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018389 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007876 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.009210 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010186 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011541 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007815 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.008164 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011961 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011490 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.016283 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009452 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007356 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008797 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008209 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009965 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008124 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010328 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008124 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010328 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017726 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023410 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033693 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016983 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009551 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013370 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.014366 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.015416 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010452 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011675 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016528 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.018249 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.010060 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011395 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007646 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008898 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010060 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.012005 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023410 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033693 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016983 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016641 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007860 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023411 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007875 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.009210 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010186 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011541 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009551 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013370 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018848 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010471 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010454 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013048 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009994 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012141 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.016186 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007815 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021251 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029827 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014835 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013512 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018389 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017726 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011470 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.008164 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011961 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.016283 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009452 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008797 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009965 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.024648 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011490 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011608 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011324 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007356 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015295 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197137
Printed all double excitations greater than 0.006744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0371 %
Double Excitation Contribution (+/-): 0.7219 % / 2.2411 %
||T1||/||T2|| : 5.7228
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 | | -0.585470 |
| 2 3 | 2 1 | 29 | | 0.337292 |
| 3 2 | 1 1 | 13 | | 0.585468 |
| 3 2 | 2 1 | 14 | | -0.337290 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034714 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8475 %
Double Excitation Contribution (+/-): 0.8999 % / 2.2526 %
||T1||/||T2|| : 5.5427
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 | | 0.375603 |
| 2 3 | 2 1 | 29 | | 0.558268 |
| 3 2 | 1 1 | 13 | | 0.375557 |
| 3 2 | 2 1 | 14 | | 0.558197 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007557 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007657 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007658 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007558 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010535 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016244 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011352 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.031867 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.016417 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016355 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007471 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022267 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.007946 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009867 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010118 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.008199 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.009059 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.010522 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.011420 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007106 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007900 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007259 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008515 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.007568 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.028705 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015392 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020363 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021110 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011931 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.009492 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007183 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008327 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010961 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013034 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.013238 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.014802 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009419 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010511 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.015906 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.018020 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.009411 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.010819 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007872 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009127 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.009458 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.011394 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.010078 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.012233 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.016740 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019423 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.024242 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.028036 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008142 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.014452 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011072 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013453 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014328 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017369 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012225 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016254 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.023351 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.010980 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007767 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.010047 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.017456 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021825 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009868 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010119 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.008200 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.009060 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.010523 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.011421 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007107 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007901 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007260 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008517 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016256 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023353 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010982 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010536 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016245 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.013240 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.014804 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009420 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010512 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.015908 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.018022 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.009413 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.010821 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007873 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009128 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.017458 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021828 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.031871 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.016419 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016357 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007472 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022270 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.007947 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.007569 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011354 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007768 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.010048 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.009459 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.011395 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.010079 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.012234 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015394 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021112 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.009493 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008328 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013036 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012227 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.028708 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.016742 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019425 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.028039 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.014454 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013455 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017372 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020365 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.024246 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011932 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008143 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007183 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011074 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010962 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.007102
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= 0.305432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302016 8.218271
2 0.305490 8.312807
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.961618633764147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2465 %
Double Excitation Contribution (+/-): 0.6638 % / 2.0897 %
||T1||/||T2|| : 5.9429
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 | | 0.575639 |
| 2 3 | 2 1 | 29 | | -0.345604 |
| 3 2 | 1 1 | 13 | | 0.575639 |
| 3 2 | 2 1 | 14 | | -0.345604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007218 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007218 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007789 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007889 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007889 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007789 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016526 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007822 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023360 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015547 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018545 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010319 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010388 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013020 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006690 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013897 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.014991 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010214 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011436 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016220 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.017962 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009936 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011277 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007580 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008829 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010036 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011979 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009977 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012120 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011059 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020568 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023990 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029145 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011308 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014498 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011203 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013388 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015248 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018338 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007648 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.009003 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010027 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011394 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007797 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007838 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011633 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011212 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015957 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009289 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007287 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008724 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008184 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009938 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008066 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006697 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010320 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008066 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006697 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010320 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017170 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022809 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033080 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016680 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009260 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013068 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.013897 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.014991 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010214 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011436 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016220 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017962 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009936 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011277 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007580 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008829 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010036 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011979 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022809 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033080 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016680 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016526 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007822 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023360 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007648 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.009003 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010027 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011394 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009260 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013068 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018545 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010319 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010388 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013020 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006690 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009977 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012120 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015547 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007797 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020568 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029145 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014499 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013388 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018338 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017170 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011059 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007838 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011633 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015957 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009289 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008724 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009938 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023990 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011212 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011308 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011203 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007287 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015249 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.006637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1277 %
Double Excitation Contribution (+/-): 0.6974 % / 2.1749 %
||T1||/||T2|| : 5.8151
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 | | -0.585899 |
| 2 3 | 2 1 | 29 | | 0.337230 |
| 3 2 | 1 1 | 13 | | 0.585899 |
| 3 2 | 2 1 | 14 | | -0.337230 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.034101 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033896
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302013 8.218190
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 -106.965095719239798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2497 %
Double Excitation Contribution (+/-): 0.6629 % / 2.0874 %
||T1||/||T2|| : 5.9464
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 | | 0.575655 |
| 2 3 | 2 1 | 29 | | -0.345602 |
| 3 2 | 1 1 | 13 | | 0.575655 |
| 3 2 | 2 1 | 14 | | -0.345602 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007217 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007217 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007788 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007888 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007888 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007788 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.016523 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007821 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.023358 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.015527 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.018536 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010315 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.010388 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.013022 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.006692 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.013881 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.014975 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.010200 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011422 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.016208 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.017949 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.009930 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.011271 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007575 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008825 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010034 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011976 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.009975 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012118 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.011043 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020546 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.023962 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.029120 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011297 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014489 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.011199 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.013385 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.015246 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018336 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.007643 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.008997 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010023 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.011389 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.007798 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.007834 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011627 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.011201 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.015950 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009286 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.007284 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.008724 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.008184 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009940 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.008063 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006695 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010319 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.008063 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006695 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010319 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.017147 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022781 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.033050 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016669 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.009254 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013060 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.013881 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.014975 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.010200 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.011422 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.016208 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.017949 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.009930 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.011271 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.007575 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.008825 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010034 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011976 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022781 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.033050 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016669 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.016523 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007821 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.023358 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.007643 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.008997 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010023 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.011389 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009254 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013060 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.018536 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010315 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.010388 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.013022 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006692 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009975 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012118 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.015527 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.007798 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020546 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.029120 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014489 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.013385 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018336 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017147 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.011043 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.007834 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011627 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.015950 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009286 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.008724 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009940 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023962 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.011201 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011297 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.011199 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.007284 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.015246 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.008184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.006634
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9810776771
Total MP2 energy: -107.2612645838
Total CC2 energy: -107.2655188898
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2198697 | 5.98296 | 48255.817 | 91.98 |
| ^1A1 | 2 | 0.2739765 | 7.45528 | 60130.886 | 92.41 |
| ^1A1 | 3 | 0.2797152 | 7.61144 | 61390.380 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2188666 | 5.95566 | 48035.670 | 96.80 |
| ^3A1 | 2 | 0.2691204 | 7.32314 | 59065.110 | 97.41 |
| ^3A1 | 3 | 0.2726789 | 7.41997 | 59846.096 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2094534 | 5.69952 | 45969.700 | 91.86 |
| ^1B1 | 2 | 0.2854325 | 7.76701 | 62645.186 | 92.12 |
| ^1B1 | 3 | 0.2920258 | 7.94643 | 64092.245 | 92.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2089418 | 5.68559 | 45857.419 | 97.04 |
| ^3B1 | 2 | 0.2844154 | 7.73934 | 62421.974 | 96.97 |
| ^3B1 | 3 | 0.2895151 | 7.87811 | 63541.211 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2094534 | 5.69952 | 45969.700 | 91.86 |
| ^1B2 | 2 | 0.2854325 | 7.76701 | 62645.186 | 92.12 |
| ^1B2 | 3 | 0.2920258 | 7.94643 | 64092.245 | 92.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2089418 | 5.68559 | 45857.419 | 97.04 |
| ^3B2 | 2 | 0.2844154 | 7.73934 | 62421.974 | 96.97 |
| ^3B2 | 3 | 0.2895151 | 7.87811 | 63541.211 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2739762 | 7.45527 | 60130.819 | 91.99 |
| ^1A2 | 2 | 0.2752558 | 7.49009 | 60411.672 | 92.27 |
| ^1A2 | 3 | 0.3499525 | 9.52269 | 76805.695 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2726813 | 7.42003 | 59846.616 | 97.26 |
| ^3A2 | 2 | 0.2749618 | 7.48209 | 60347.145 | 97.12 |
| ^3A2 | 3 | 0.3492552 | 9.50372 | 76652.651 | 96.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0456492069
2 ^1A1 -106.9915424100
3 ^1A1 -106.9858037361
1 ^3A1 -107.0466522698
2 ^3A1 -106.9963984434
3 ^3A1 -106.9928400084
1 ^1B1 -107.0560655217
2 ^1B1 -106.9800864193
3 ^1B1 -106.9734931303
1 ^3B1 -107.0565771136
2 ^3B1 -106.9811034464
3 ^3B1 -106.9760038264
1 ^1B2 -107.0560655217
2 ^1B2 -106.9800864193
3 ^1B2 -106.9734931303
1 ^3B2 -107.0565771136
2 ^3B2 -106.9811034464
3 ^3B2 -106.9760038264
1 ^1A2 -106.9915427179
2 ^1A2 -106.9902630574
3 ^1A2 -106.9155663931
1 ^3A2 -106.9928376391
2 ^3A2 -106.9905570637
3 ^3A2 -106.9162637086
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2655188898
Total CCSD energy: -107.2583504493
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2603923 | 7.08563 | 57149.503 | 95.34 |
| ^1A1 | 2 | 0.3051681 | 8.30405 | 66976.652 | 95.24 |
| ^1A1 | 3 | 0.3214929 | 8.74827 | 70559.544 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2578055 | 7.01524 | 56581.762 | 98.36 |
| ^3A1 | 2 | 0.2962680 | 8.06186 | 65023.314 | 98.59 |
| ^3A1 | 3 | 0.3019490 | 8.21645 | 66270.144 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2446629 | 6.65762 | 53697.299 | 95.12 |
| ^1B1 | 2 | 0.3221726 | 8.76676 | 70708.717 | 95.36 |
| ^1B1 | 3 | 0.3255285 | 8.85808 | 71445.252 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2421265 | 6.58860 | 53140.618 | 98.39 |
| ^3B1 | 2 | 0.3197862 | 8.70183 | 70184.963 | 98.44 |
| ^3B1 | 3 | 0.3215937 | 8.75101 | 70581.655 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2446629 | 6.65762 | 53697.299 | 95.12 |
| ^1B2 | 2 | 0.3221726 | 8.76676 | 70708.717 | 95.36 |
| ^1B2 | 3 | 0.3255285 | 8.85808 | 71445.252 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2421265 | 6.58860 | 53140.618 | 98.39 |
| ^3B2 | 2 | 0.3197862 | 8.70183 | 70184.963 | 98.44 |
| ^3B2 | 3 | 0.3215937 | 8.75101 | 70581.655 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3051674 | 8.30403 | 66976.506 | 95.06 |
| ^1A2 | 2 | 0.3064640 | 8.33931 | 67261.074 | 95.30 |
| ^1A2 | 3 | 0.3868108 | 10.52566 | 84895.162 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3019500 | 8.21648 | 66270.368 | 98.51 |
| ^3A2 | 2 | 0.3060104 | 8.32697 | 67161.525 | 98.43 |
| ^3A2 | 3 | 0.3856133 | 10.49307 | 84632.344 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9979581523
2 ^1A1 -106.9531823662
3 ^1A1 -106.9368575103
1 ^3A1 -107.0005449692
2 ^3A1 -106.9620824272
3 ^3A1 -106.9564014528
1 ^1B1 -107.0136875509
2 ^1B1 -106.9361778284
3 ^1B1 -106.9328219281
1 ^3B1 -107.0162239750
2 ^3B1 -106.9385642247
3 ^3B1 -106.9367567651
1 ^1B2 -107.0136875509
2 ^1B2 -106.9361778284
3 ^1B2 -106.9328219281
1 ^3B2 -107.0162239750
2 ^3B2 -106.9385642247
3 ^3B2 -106.9367567651
1 ^1A2 -106.9531830318
2 ^1A2 -106.9518864436
3 ^1A2 -106.8715396263
1 ^3A2 -106.9564004327
2 ^3A2 -106.9523400206
3 ^3A2 -106.8727371129
Total SCF energy: -106.9810776771
Total RSTAR energy: -107.2583504493
Total CC3 energy: -107.2671086705
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2562142 | 6.97194 | 56232.522 | 91.06 |
| ^1A1 | 2 | 0.3043647 | 8.28219 | 66800.338 | 91.92 |
| ^1A1 | 3 | 0.3173001 | 8.63418 | 69639.323 | 90.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2543718 | 6.92181 | 55828.160 | 96.48 |
| ^3A1 | 2 | 0.2972227 | 8.08784 | 65232.844 | 97.42 |
| ^3A1 | 3 | 0.3020135 | 8.21821 | 66284.310 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2423003 | 6.59333 | 53178.772 | 91.19 |
| ^1B1 | 2 | 0.3196995 | 8.69946 | 70165.920 | 91.45 |
| ^1B1 | 3 | 0.3248455 | 8.83950 | 71295.344 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2406574 | 6.54862 | 52818.191 | 96.86 |
| ^3B1 | 2 | 0.3179862 | 8.65285 | 69789.911 | 96.86 |
| ^3B1 | 3 | 0.3215027 | 8.74853 | 70561.677 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2423003 | 6.59333 | 53178.772 | 91.19 |
| ^1B2 | 2 | 0.3196995 | 8.69946 | 70165.920 | 91.45 |
| ^1B2 | 3 | 0.3248455 | 8.83950 | 71295.344 | 91.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2406574 | 6.54862 | 52818.191 | 96.86 |
| ^3B2 | 2 | 0.3179862 | 8.65285 | 69789.911 | 96.86 |
| ^3B2 | 3 | 0.3215027 | 8.74853 | 70561.677 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3043660 | 8.28222 | 66800.620 | 91.52 |
| ^1A2 | 2 | 0.3057468 | 8.31979 | 67103.660 | 91.73 |
| ^1A2 | 3 | 0.3855104 | 10.49027 | 84609.762 | 91.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3020130 | 8.21819 | 66284.181 | 97.25 |
| ^3A2 | 2 | 0.3054900 | 8.31281 | 67047.313 | 97.13 |
| ^3A2 | 3 | 0.3846025 | 10.46557 | 84410.483 | 96.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0108944454
2 ^1A1 -106.9627439342
3 ^1A1 -106.9498085630
1 ^3A1 -107.0127368526
2 ^3A1 -106.9698859615
3 ^3A1 -106.9650951292
1 ^1B1 -107.0248083528
2 ^1B1 -106.9474092144
3 ^1B1 -106.9422631766
1 ^3B1 -107.0264512830
2 ^3B1 -106.9491224338
3 ^3B1 -106.9456060101
1 ^1B2 -107.0248083528
2 ^1B2 -106.9474092144
3 ^1B2 -106.9422631766
1 ^3B2 -107.0264512830
2 ^3B2 -106.9491224338
3 ^3B2 -106.9456060101
1 ^1A2 -106.9627426484
2 ^1A2 -106.9613618941
3 ^1A2 -106.8815982241
1 ^3A2 -106.9650957192
2 ^3A2 -106.9616186338
3 ^3A2 -106.8825062069
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6120.275 745.164
Date and time (Linux) : Wed Oct 9 17:26:47 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 42 minutes 2 seconds
Total wall time used in DALTON: 12 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 17:26:47 2019
Host name : nazare063.cluster
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