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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:47:54 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
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.51242410 Isotope 1
3 : 0.00000000 0.00000000 -1.38757590 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3875759041
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.179675 0.000000 1.000000 0.000000
IC 5.179675 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 97569.64 MHz ( 3.254573 cm-1)
@ Nuclear repulsion energy : 14.210526315789 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.44908915 1.14147069 3.80753638
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.03 seconds
Total CPU time used in HERMIT: 1.07 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383668 -2.703704 -1.484247 -0.632788 -0.179869
-0.104924
Huckel EWMO eigenvalues for symmetry : 2
-0.742387 -0.117613
Huckel EWMO eigenvalues for symmetry : 3
-0.742387 -0.117613
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:54 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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.486537544 2.14D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.959116
@ MULPOP Li 0.78; F -0.78;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.659085923 7.01D-01 -1.73D-01 4 1 1 0
Virial theorem: -V/T = 1.992166
@ MULPOP Li 0.29; F -0.29;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.682519287 2.34D-01 -2.34D-02 4 1 1 0
Virial theorem: -V/T = 1.980970
@ MULPOP Li 0.31; F -0.31;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.687143916 5.71D-02 -4.62D-03 4 1 1 0
Virial theorem: -V/T = 1.984426
@ MULPOP Li 0.26; F -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.687824964 1.55D-02 -6.81D-04 4 1 1 0
Virial theorem: -V/T = 1.984185
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 6 -106.687891152 3.22D-03 -6.62D-05 4 1 1 0
Virial theorem: -V/T = 1.984223
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 7 -106.687893463 5.63D-04 -2.31D-06 4 1 1 0
Virial theorem: -V/T = 1.984239
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 8 -106.687893510 9.74D-05 -4.77D-08 4 1 1 0
Virial theorem: -V/T = 1.984238
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 9 -106.687893512 1.76D-05 -1.69D-09 4 1 1 0
Virial theorem: -V/T = 1.984238
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 10 -106.687893512 2.64D-06 -4.69D-11 4 1 1 0
Virial theorem: -V/T = 1.984238
@ MULPOP Li 0.26; F -0.26;
-----------------------------------------------------------------------------
@ 11 -106.687893512 4.37D-07 -9.81D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.687893512214 4.37D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.13378125 -2.45171392 -1.40037325 -0.51513059 0.01372252
0.05894875 0.12039314 0.19559383 0.24050490 0.29744761
0.39848809 0.58306504 0.74927033 0.75702559 0.76921765
1.00119231 1.15029301 1.36648460 1.63386682 2.38955606
2.58871866 3.29404489 3.95603623 5.13349657
2 B1 -0.56857220 0.04267421 0.15729623 0.27076693 0.44409115
0.74550405 0.78094611 0.89192958 1.08244081 1.48232066
2.88326632 4.48887773 7.44392102 7.48003652 9.22381384
9.55313433
3 B2 -0.56857220 0.04267421 0.15729623 0.27076693 0.44409115
0.74550405 0.78094611 0.89192958 1.08244081 1.48232066
2.88326632 4.48887773 7.44392102 7.48003652 9.22381384
9.55313433
4 A2 0.24050490 0.75702559 0.76921765 2.58871866 7.44424586
9.12986955
E(LUMO) : 0.01372252 au (symmetry 1)
- E(HOMO) : -0.51513059 au (symmetry 1)
------------------------------------------
gap : 0.52885311 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.571 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.687893512214
@ Nuclear repulsion: 14.210526315789
@ Electronic energy: -120.898419828004
@ Final gradient norm: 0.000000436648
Date and time (Linux) : Wed Oct 9 16:47:54 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 0.9649 0.1806 -0.0367 0.0336 -0.0169 -0.0565
2 Li :s 0.0003 0.1521 -0.7775 1.2365 -0.2087 0.0967 -0.9388
3 Li :s 0.0046 -0.0648 0.2027 -0.4020 0.4681 -0.1836 -0.5541
4 Li :s 0.0003 -0.0761 0.3869 -0.6149 -1.2963 0.9496 2.7806
5 Li :pz 0.0057 0.0257 -0.6374 1.6716 0.0148 0.5226 0.9851
6 Li :pz -0.0032 -0.0171 0.3327 -0.9317 0.0170 -1.0040 0.4110
7 Li :pz -0.0021 -0.0088 0.2443 -0.6350 0.5114 1.0411 -0.9218
8 Li :dxx -0.0004 -0.0032 0.0295 -0.0471 -0.0155 -0.0162 -0.0006
9 Li :dyy -0.0004 -0.0032 0.0295 -0.0471 -0.0155 -0.0162 -0.0006
10 Li :dzz -0.0001 0.0061 -0.0140 0.0634 -0.0220 0.0311 0.0501
11 Li :dxx -0.0006 -0.0033 0.0274 -0.0357 0.0951 -0.0608 -0.3463
12 Li :dyy -0.0006 -0.0033 0.0274 -0.0357 0.0951 -0.0608 -0.3463
13 Li :dzz -0.0005 -0.0038 0.0310 -0.0808 0.0829 -0.1675 -0.4868
14 Li :fxxz 0.0001 0.0001 0.0097 -0.0241 0.0045 0.0240 -0.0302
15 Li :fyyz 0.0001 0.0001 0.0097 -0.0241 0.0045 0.0240 -0.0302
16 Li :fzzz 0.0001 0.0025 0.0008 -0.0047 0.0065 0.0240 -0.0416
17 F :s 0.9943 -0.0034 0.0028 0.0122 -0.0012 0.0057 0.0097
18 F :s -0.0184 0.1985 -0.9535 0.0564 0.0223 -0.0308 0.0355
19 F :s 0.0075 -0.0016 -0.0133 0.0311 -0.0051 0.0018 0.0069
20 F :s -0.0034 -0.0621 0.1792 -0.5144 0.0883 -0.1791 -0.2979
21 F :pz -0.0004 -0.1206 -0.0006 -0.9815 0.0324 -0.0476 0.0095
22 F :pz 0.0001 0.0117 0.0289 -0.0101 0.0002 -0.0139 0.0093
23 F :pz 0.0009 0.0251 -0.0119 0.0186 -0.0239 0.0569 0.1887
27 F :dxx 0.0030 -0.0016 -0.0134 0.0237 -0.0062 0.0051 0.0095
28 F :dyy 0.0030 -0.0016 -0.0134 0.0237 -0.0062 0.0051 0.0095
29 F :dzz 0.0029 0.0086 -0.0215 0.0377 -0.0005 -0.0019 0.0001
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0846 0.0000 0.0055 0.1434 -0.2011 -0.0083 -0.0000
2 Li :s 0.7241 0.0000 -0.2029 -0.3590 -0.7648 -0.2113 -0.0000
3 Li :s 0.5376 -0.0000 0.7823 -0.8789 0.6415 1.4586 0.0000
4 Li :s -1.4593 -0.0000 0.7865 -1.7434 1.1989 0.3068 0.0000
5 Li :pz -0.7390 -0.0000 1.9923 -0.0016 1.5253 0.1636 0.0000
6 Li :pz 1.9097 0.0000 -2.5285 -0.9615 -2.3032 -0.4568 -0.0000
7 Li :pz -0.4557 0.0000 -0.1961 0.3235 -0.1291 0.0510 -0.0000
8 Li :dxx -0.1052 0.1312 -0.2006 -0.0487 0.4056 -0.2493 0.6590
9 Li :dyy -0.1052 -0.1312 -0.2006 -0.0487 0.4056 -0.2493 -0.6590
10 Li :dzz -0.0253 -0.0000 0.1235 -0.2376 -0.0565 -0.0957 0.0000
11 Li :dxx 0.4037 -0.5877 0.0211 0.7536 -0.5078 -0.0664 -0.4135
12 Li :dyy 0.4037 0.5877 0.0211 0.7536 -0.5078 -0.0664 0.4135
13 Li :dzz -0.2171 -0.0000 -0.9421 0.8930 -0.0061 -0.4576 -0.0000
14 Li :fxxz -0.0909 0.0187 0.0344 0.1204 0.2832 0.4674 -0.2115
15 Li :fyyz -0.0909 -0.0187 0.0344 0.1204 0.2832 0.4674 0.2115
16 Li :fzzz -0.0968 -0.0000 0.0610 0.1520 0.3014 -0.3086 0.0000
17 F :s -0.0100 -0.0000 0.0321 -0.0213 0.0063 0.0115 0.0000
18 F :s -0.1382 -0.0000 0.2431 -0.1070 -0.2160 -0.0197 0.0000
19 F :s -0.0630 -0.0000 -0.0834 -0.0192 0.1577 0.0894 0.0000
20 F :s 0.3607 0.0000 -0.0041 0.6711 -1.3302 -0.1414 -0.0000
21 F :pz -0.0155 0.0000 0.2180 0.0135 0.1409 0.0811 -0.0000
22 F :pz 0.0630 -0.0000 -0.0635 0.0013 -0.1008 -0.0556 0.0000
23 F :pz 0.0275 0.0000 0.4170 -0.4194 -0.1339 0.8214 -0.0000
24 F :dxx -0.0046 0.0003 -0.0113 0.0006 0.0147 0.0070 0.0011
25 F :dyy -0.0046 -0.0003 -0.0113 0.0006 0.0147 0.0070 -0.0011
26 F :dzz -0.0059 -0.0000 -0.0074 -0.0014 0.0110 0.0065 0.0000
27 F :dxx -0.0464 -0.0091 -0.0506 -0.0277 0.1300 0.0833 0.0089
28 F :dyy -0.0464 0.0091 -0.0506 -0.0277 0.1300 0.0833 -0.0089
29 F :dzz -0.0533 -0.0000 -0.0818 0.0036 0.1116 0.0479 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.6163 -0.2091 -0.2002 -0.9454 3.2381 0.8389 0.0000
2 Li :px 0.2722 0.5942 1.9938 1.5120 -3.5140 -0.6160 -0.0000
3 Li :px 0.2452 -1.1882 -0.9531 -0.0395 -0.6390 -0.2744 -0.0000
4 Li :dxz -0.0452 -0.0240 0.0481 -0.3754 -0.3526 -0.2735 0.0000
5 Li :dxz -0.0098 0.0873 -0.3945 1.1429 0.4070 0.4364 -0.0000
6 Li :fxxx 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 -0.2041
7 Li :fxyy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 0.6124
8 Li :fxzz -0.0014 -0.0244 -0.0724 -0.1228 0.1561 0.7525 0.0000
9 F :px -0.8843 0.0602 -0.1311 -0.2024 -0.2960 0.0085 -0.0000
10 F :px -0.0428 0.0025 -0.0411 0.1064 0.1087 -0.0167 0.0000
11 F :px 0.0068 0.0235 -0.0114 0.0461 -0.0996 -0.6438 -0.0000
13 F :dxz 0.0270 -0.0017 0.0089 -0.0039 -0.0290 0.0209 -0.0000
Orbital 8 9 10 11
1 Li :px -0.0075 -8.6469 -8.4045 8.5747
2 Li :px 1.3563 3.8999 4.9200 -4.4666
3 Li :px -0.3773 3.5007 3.0987 -3.3007
4 Li :dxz -1.8683 -1.7396 -2.3035 1.6145
5 Li :dxz 0.5494 0.4240 -0.1370 -0.2277
6 Li :fxxx -0.2393 0.3746 0.0163 -0.1661
7 Li :fxyy -0.2393 0.3746 0.0163 -0.1661
8 Li :fxzz -0.8447 -0.3362 -0.9962 0.3123
9 F :px 0.2352 0.3684 -0.0782 0.3745
10 F :px -0.0110 0.2940 -1.6733 -0.1553
11 F :px 1.4497 1.4284 4.8958 -2.5436
12 F :dxz 0.0006 0.0195 0.0149 -0.0021
13 F :dxz -0.0573 -0.0136 0.0955 1.1898
14 F :fxxx -0.0018 -0.0216 0.1052 0.0221
15 F :fxyy -0.0018 -0.0216 0.1052 0.0221
16 F :fxzz 0.0005 -0.0200 0.1057 0.0144
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.6163 -0.2091 -0.2002 -0.9454 3.2381 0.8389 0.0000
2 Li :py 0.2722 0.5942 1.9938 1.5120 -3.5140 -0.6160 -0.0000
3 Li :py 0.2452 -1.1882 -0.9531 -0.0395 -0.6390 -0.2744 -0.0000
4 Li :dyz -0.0452 -0.0240 0.0481 -0.3754 -0.3526 -0.2735 0.0000
5 Li :dyz -0.0098 0.0873 -0.3945 1.1429 0.4070 0.4364 -0.0000
6 Li :fxxy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 0.6124
7 Li :fyyy 0.0100 -0.0204 -0.0715 -0.0372 0.2265 -0.1174 -0.2041
8 Li :fyzz -0.0014 -0.0244 -0.0724 -0.1228 0.1561 0.7525 0.0000
9 F :py -0.8843 0.0602 -0.1311 -0.2024 -0.2960 0.0085 -0.0000
10 F :py -0.0428 0.0025 -0.0411 0.1064 0.1087 -0.0167 -0.0000
11 F :py 0.0068 0.0235 -0.0114 0.0461 -0.0996 -0.6438 -0.0000
13 F :dyz 0.0270 -0.0017 0.0089 -0.0039 -0.0290 0.0209 -0.0000
Orbital 8 9 10 11
1 Li :py -0.0075 -8.6469 -8.4045 8.5747
2 Li :py 1.3563 3.8999 4.9200 -4.4666
3 Li :py -0.3773 3.5007 3.0987 -3.3007
4 Li :dyz -1.8683 -1.7396 -2.3035 1.6145
5 Li :dyz 0.5494 0.4240 -0.1370 -0.2277
6 Li :fxxy -0.2393 0.3746 0.0163 -0.1661
7 Li :fyyy -0.2393 0.3746 0.0163 -0.1661
8 Li :fyzz -0.8447 -0.3362 -0.9962 0.3123
9 F :py 0.2352 0.3684 -0.0782 0.3745
10 F :py -0.0110 0.2940 -1.6733 -0.1553
11 F :py 1.4497 1.4284 4.8958 -2.5436
12 F :dyz 0.0006 0.0195 0.0149 -0.0021
13 F :dyz -0.0573 -0.0136 0.0955 1.1898
14 F :fxxy -0.0018 -0.0216 0.1052 0.0221
15 F :fyyy -0.0018 -0.0216 0.1052 0.0221
16 F :fyzz 0.0005 -0.0200 0.1057 0.0144
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2625 -1.3179 0.6042 -0.3817 0.0679 0.1433
2 Li :dxy 1.1754 0.8270 -0.3420 0.1528 -0.0430 -0.0557
3 Li :fxyz -0.0373 0.4231 0.9115 -0.3146 0.0072 0.1213
4 F :dxy -0.0006 -0.0022 0.0182 -0.0066 -0.0292 1.1740
5 F :dxy 0.0182 -0.0179 -0.0152 1.0893 0.0079 -0.6571
6 F :fxyz -0.0012 0.0014 0.0004 -0.0069 1.0007 0.0311
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:47:54 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -106.9969173990843245
Iter. 1: Coupled cluster CC2 energy : -106.9967821007349045
Iter. 2: Coupled cluster CC2 energy : -106.9996227419105992
Iter. 3: Coupled cluster CC2 energy : -107.0004604210430017
Iter. 4: Coupled cluster CC2 energy : -107.0003644644605032
Iter. 5: Coupled cluster CC2 energy : -107.0003549530396327
Iter. 6: Coupled cluster CC2 energy : -107.0004008763288539
Iter. 7: Coupled cluster CC2 energy : -107.0004041093332461
Iter. 8: Coupled cluster CC2 energy : -107.0004010607212308
Iter. 9: Coupled cluster CC2 energy : -107.0004012209205371
Iter. 10: Coupled cluster CC2 energy : -107.0004011901719991
Iter. 11: Coupled cluster CC2 energy : -107.0004011735662459
Iter. 12: Coupled cluster CC2 energy : -107.0004011778457169
CC2 energy converged to within 0.10D-07 is -107.000401177846
Final 2-norm of the CC vector function: 2.14306697D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6878935122
Total MP2 energy: -106.9969173991
Total CC2 energy: -107.0004011778
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2219334446 6.0391162292
2 0.3029602682 8.2439682584
3 0.3507212205 9.5436098814
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.778467733277481
@@ 1 2 -106.697440909643788
@@ 1 3 -106.649679957353754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8539 %
Double Excitation Contribution : 7.1461 %
||T1||/||T2|| : 3.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.820420 |
| 1 1 | 2 4 | 86 | | -0.282365 |
| 1 1 | 3 4 | 87 | | 0.350837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.072773 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.056678 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.062856 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.056678 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.062856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192721
Printed all double excitations greater than 0.053465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8389 %
Double Excitation Contribution : 7.1611 %
||T1||/||T2|| : 3.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.219638 |
| 1 1 | 2 4 | 86 | | 0.849685 |
| 1 1 | 3 4 | 87 | | 0.282345 |
| 1 1 | 4 4 | 88 | | 0.209563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.088959 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.055647 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | 6641 | 0.055724 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.058806 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.055648 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | 8471 | 0.055724 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.058807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.192706
Printed all double excitations greater than 0.053521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4385 %
Double Excitation Contribution : 7.5615 %
||T1||/||T2|| : 3.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.442764 |
| 1 1 | 3 4 | 87 | | -0.809737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.075016 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.056465 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.062060 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.056463 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.062059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.192290
Printed all double excitations greater than 0.054997
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no.128
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2205358662 6.0010861884
2 0.3001906999 8.1686044699
3 0.3499959286 9.5238736842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.779865311602890
@@ 1 2 -106.700210477993721
@@ 1 3 -106.650405249277298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3983 %
Double Excitation Contribution (+/-): 0.9085 % / 1.6932 %
||T1||/||T2|| : 6.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.831329 |
| 1 1 | 2 4 | 86 | | -0.304642 |
| 1 1 | 3 4 | 87 | | 0.356487 |
| 1 1 | 4 4 | 88 | | -0.207369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.035732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197381
Printed all double excitations greater than 0.032260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2590 %
Double Excitation Contribution (+/-): 0.9604 % / 1.7807 %
||T1||/||T2|| : 5.9567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.243917 |
| 1 1 | 2 4 | 86 | | 0.851160 |
| 1 1 | 3 4 | 87 | | 0.296339 |
| 1 1 | 4 4 | 88 | | 0.218197 |
| 1 1 | 6 4 | 90 | | -0.213066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.038284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.033112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9817 %
Double Excitation Contribution (+/-): 1.0600 % / 1.9583 %
||T1||/||T2|| : 5.6684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.457229 |
| 1 1 | 3 4 | 87 | | -0.822952 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.037066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.034747
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2949297935 8.0254479248
2 0.3097741086 8.4293822872
3 0.3750557648 10.2057865174
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.705471384386627
@@ 2 2 -106.690627069254802
@@ 2 3 -106.625345413000971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8221 %
Double Excitation Contribution : 7.1779 %
||T1||/||T2|| : 3.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.863790 |
| 2 1 | 2 4 | 47 | | -0.394533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061819 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.056071 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.064313 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059852 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.055056 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063537 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.081942 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.054182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3229 %
Double Excitation Contribution : 6.6771 %
||T1||/||T2|| : 3.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.821275 |
| 1 2 | 2 1 | 62 | | -0.299122 |
| 1 2 | 3 1 | 63 | | 0.335278 |
| 1 2 | 4 1 | 64 | | -0.203168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060463 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.055376 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060382 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067182 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.053528 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.071295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7904 %
Double Excitation Contribution : 7.2096 %
||T1||/||T2|| : 3.5875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.395741 |
| 2 1 | 2 4 | 47 | | 0.847715 |
| 2 1 | 4 4 | 49 | | 0.219878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074004 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.063049 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.064803 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.056748 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.062266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192656
Printed all double excitations greater than 0.053701
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2938167890 7.9951615337
2 0.3078747957 8.3776993537
3 0.3737047825 10.1690244175
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.706584388812203
@@ 2 2 -106.692526382168694
@@ 2 3 -106.626696395352141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2537 %
Double Excitation Contribution (+/-): 0.9204 % / 1.8259 %
||T1||/||T2|| : 5.9509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.875735 |
| 2 1 | 2 4 | 47 | | -0.415077 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.041529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7131 %
Double Excitation Contribution (+/-): 0.7103 % / 1.5766 %
||T1||/||T2|| : 6.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.827643 |
| 1 2 | 2 1 | 62 | | -0.321853 |
| 1 2 | 3 1 | 63 | | 0.337905 |
| 1 2 | 4 1 | 64 | | -0.227783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | (-) 8651 | -0.030331 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.033386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1961 %
Double Excitation Contribution (+/-): 0.9587 % / 1.8453 %
||T1||/||T2|| : 5.8876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.419837 |
| 2 1 | 2 4 | 47 | | 0.858132 |
| 2 1 | 4 4 | 49 | | 0.234790 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033490
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2949297935 8.0254479248
2 0.3097741086 8.4293822872
3 0.3750557648 10.2057865174
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.705471384386627
@@ 3 2 -106.690627069254788
@@ 3 3 -106.625345413000986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8221 %
Double Excitation Contribution : 7.1779 %
||T1||/||T2|| : 3.5961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.863790 |
| 3 1 | 2 4 | 47 | | -0.394533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059852 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | 0.055056 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063537 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061819 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | 0.056071 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.064313 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.081942 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.054182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3229 %
Double Excitation Contribution : 6.6771 %
||T1||/||T2|| : 3.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.821275 |
| 1 3 | 2 1 | 68 | | -0.299122 |
| 1 3 | 3 1 | 69 | | 0.335278 |
| 1 3 | 4 1 | 70 | | -0.203168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067182 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.053528 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.071295 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060463 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.055376 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7904 %
Double Excitation Contribution : 7.2096 %
||T1||/||T2|| : 3.5875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.395741 |
| 3 1 | 2 4 | 47 | | 0.847715 |
| 3 1 | 4 4 | 49 | | 0.219878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074004 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.056748 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.062266 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.063049 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.064803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192656
Printed all double excitations greater than 0.053701
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2938167890 7.9951615337
2 0.3078747957 8.3776993537
3 0.3737047825 10.1690244175
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.706584388812203
@@ 3 2 -106.692526382168666
@@ 3 3 -106.626696395352155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2537 %
Double Excitation Contribution (+/-): 0.9204 % / 1.8259 %
||T1||/||T2|| : 5.9509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.875735 |
| 3 1 | 2 4 | 47 | | -0.415077 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.041529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7131 %
Double Excitation Contribution (+/-): 0.7103 % / 1.5766 %
||T1||/||T2|| : 6.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.827643 |
| 1 3 | 2 1 | 68 | | -0.321853 |
| 1 3 | 3 1 | 69 | | 0.337905 |
| 1 3 | 4 1 | 70 | | -0.227783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.033386 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | (-) 9488 | -0.030331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1961 %
Double Excitation Contribution (+/-): 0.9587 % / 1.8453 %
||T1||/||T2|| : 5.8876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.419837 |
| 3 1 | 2 4 | 47 | | 0.858132 |
| 3 1 | 4 4 | 49 | | 0.234790 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033490
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3806241822 10.3573108626
2 0.3819114510 10.3923392285
3 0.4358977347 11.8613807342
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.619776995602308
@@ 4 2 -106.618489726801599
@@ 4 3 -106.564503443180669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3160 %
Double Excitation Contribution : 6.6840 %
||T1||/||T2|| : 3.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.611142 |
| 2 3 | 2 1 | 41 | | -0.283387 |
| 3 2 | 1 1 | 25 | | 0.611105 |
| 3 2 | 2 1 | 26 | | -0.283368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012111 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012112 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.013657 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.013376 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013377 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013658 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011023 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012359 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.016082 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.017795 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.013677 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.027758 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.047777 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.043424 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.049339 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023212 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.035521 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.031129 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.017372 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.012356 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.019425 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.014137 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.020253 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.013777 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.010623 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021749 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023425 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012129 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048948 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017561 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029602 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017311 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.021136 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014482 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.015952 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023215 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035523 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031131 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.012356 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.019426 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.014139 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.020256 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013778 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010624 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.021743 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.023422 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.012128 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.024963 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.042443 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.038489 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043210 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.021461 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.030924 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.027491 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.012716 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011024 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012360 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024965 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042444 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.038490 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043214 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.013299 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.021013 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.016168 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.022168 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015730 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.012242 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.048947 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.017559 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.029599 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.017309 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.021135 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.014482 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.015951 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.013299 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.021012 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016166 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.022165 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.015729 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.012242 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.016083 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017796 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013677 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021463 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.030927 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027492 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.027760 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.047778 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.043426 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.049343 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017374 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.193200
Printed all double excitations greater than 0.010341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4799 %
Double Excitation Contribution : 6.5201 %
||T1||/||T2|| : 3.7864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.613531 |
| 2 3 | 2 1 | 41 | | -0.280147 |
| 3 2 | 1 1 | 25 | | -0.613413 |
| 3 2 | 2 1 | 26 | | 0.280090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012165 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012167 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.013716 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.013716 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.013718 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.013718 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011068 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012413 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.016149 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.017869 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.013732 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.024629 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.046686 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.043285 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.049302 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023297 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.035634 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.031249 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.017138 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.011565 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.018299 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.013857 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019788 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.013982 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.010656 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021873 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023560 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012194 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.049201 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.017644 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.029735 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.017393 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.021233 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.014545 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.016016 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023303 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.035643 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.031255 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.011569 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.018303 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.013859 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019791 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.013985 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.010658 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.021865 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023552 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.012191 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.024629 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.042254 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.038540 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043419 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.021606 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.031228 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.027711 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.012560 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011070 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012416 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.024636 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.042261 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.038546 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043426 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.018304 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.015289 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.021413 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.015471 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.012050 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.049194 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.017640 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.029728 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.017389 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.021228 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.014543 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.016015 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.018299 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.015286 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.021410 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.015467 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.012047 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.016153 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.017872 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.013734 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.021611 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.031236 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.027717 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024636 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.046694 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.043291 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.049310 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.017142 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.012562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.193370
Printed all double excitations greater than 0.010214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9584 %
Double Excitation Contribution : 7.0416 %
||T1||/||T2|| : 3.6334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.958909 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.059055 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.064405 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.058337 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.070313 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.064405 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.084368 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.058337 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.070313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.192830
Printed all double excitations greater than 0.053072
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3785214913 10.3000937318
2 0.3816321355 10.3847386654
3 0.4363483210 11.8736418122
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.621879686535806
@@ 4 2 -106.618769042365045
@@ 4 3 -106.564052856842267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6330 %
Double Excitation Contribution (+/-): 0.7420 % / 1.6250 %
||T1||/||T2|| : 6.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.614344 |
| 2 3 | 2 1 | 41 | | -0.304120 |
| 3 2 | 1 1 | 25 | | 0.614310 |
| 3 2 | 2 1 | 26 | | -0.304101 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006709 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006855 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006856 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006709 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006194 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.007831 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.008062 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.008920 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | -0.006637 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006859 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012027 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023037 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.021479 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.024589 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011640 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.017876 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015646 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.008625 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.009280 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.008505 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.007128 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.008428 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010346 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007592 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007490 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009694 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010886 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010628 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011717 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022695 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024490 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008351 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008795 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.014176 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.014835 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008212 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008663 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009483 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010590 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007149 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007262 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007535 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.007999 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011641 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.017878 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015646 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.014807 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008506 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.007129 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010347 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007491 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009692 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010883 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010626 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011715 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010627 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.014807 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020366 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.016827 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019005 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.019462 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021518 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.010319 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010764 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.014720 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.015567 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013125 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013816 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006492 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006773 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006195 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010628 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020367 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019005 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021520 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009371 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008221 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011380 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008537 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.006624 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.022694 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.024490 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.008350 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008794 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.014174 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.014833 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.008211 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.008662 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.009482 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.010589 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007149 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007262 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007536 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.008000 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009370 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008221 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011379 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.008536 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.006624 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007832 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008062 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008920 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006637 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.006859 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010765 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015569 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013817 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012029 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023037 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021479 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.024590 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008626 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.009281 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006493 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006773 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016827 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010320 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.014721 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007593 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.019463 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008429 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.006154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5206 %
Double Excitation Contribution (+/-): 0.7731 % / 1.7062 %
||T1||/||T2|| : 6.2716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.625711 |
| 2 3 | 2 1 | 41 | | -0.287595 |
| 3 2 | 1 1 | 25 | | -0.625664 |
| 3 2 | 2 1 | 26 | | 0.287574 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006849 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006849 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.006850 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006850 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006329 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.007997 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.008234 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009111 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (+) 12315 | 0.006773 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.007002 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.013988 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.024277 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022178 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025278 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011912 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.018277 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015993 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.008171 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.008799 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008587 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.006816 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008530 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.010020 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.007495 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.006948 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009935 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.011149 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010895 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012008 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.023240 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.025078 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.008546 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008994 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.014481 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.015159 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.008403 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008865 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009695 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.010824 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007302 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007416 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.007690 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.008166 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011914 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018279 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015994 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.015618 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.008588 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006817 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010021 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.006948 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.009931 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.011145 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.010893 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012005 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.011122 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.015618 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.021066 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.017584 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019536 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.020225 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021996 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.010747 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010980 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.015152 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015814 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.013468 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.014069 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006445 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006330 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011124 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021066 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.019537 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021998 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.006403 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010191 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008145 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011119 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.008165 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.023239 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.025078 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.008545 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.008993 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.014479 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015157 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.008402 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008865 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009695 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010823 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | -0.007302 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.007415 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007689 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.008166 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.006403 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.010190 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008145 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011118 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.008165 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.007997 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.008235 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009112 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (+) 14445 | -0.006773 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.007002 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010981 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015816 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.014070 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013989 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.024277 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022178 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025281 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.008172 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008799 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006446 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.017585 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.010748 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.015154 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007495 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.020227 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.008531 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.013469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.006298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2190 %
Double Excitation Contribution (+/-): 0.9583 % / 1.8227 %
||T1||/||T2|| : 5.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.980285 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.035954 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.042980 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.035954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033353
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.0004011778457169
Iter. 1: Coupled cluster CCSD energy : -106.9945331697881699
Iter. 2: Coupled cluster CCSD energy : -106.9974433645620593
Iter. 3: Coupled cluster CCSD energy : -106.9988318953675446
Iter. 4: Coupled cluster CCSD energy : -106.9987333179163613
Iter. 5: Coupled cluster CCSD energy : -106.9986870823013874
Iter. 6: Coupled cluster CCSD energy : -106.9986762066003223
Iter. 7: Coupled cluster CCSD energy : -106.9986677752935833
Iter. 8: Coupled cluster CCSD energy : -106.9986675455524221
Iter. 9: Coupled cluster CCSD energy : -106.9986694049678277
Iter. 10: Coupled cluster CCSD energy : -106.9986694994950511
Iter. 11: Coupled cluster CCSD energy : -106.9986697049021700
Iter. 12: Coupled cluster CCSD energy : -106.9986697906799691
Iter. 13: Coupled cluster CCSD energy : -106.9986697625369061
Iter. 14: Coupled cluster CCSD energy : -106.9986697253495436
Iter. 15: Coupled cluster CCSD energy : -106.9986697249571677
CCSD energy converged to within 0.10D-07 is -106.998669724957
Final 2-norm of the CC vector function: 1.63826499D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6878935122
Total RSTAR energy: -107.0004011778
Total CCSD energy: -106.9986697250
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2571923052 6.9985586340
2 0.3412066600 9.2847055212
3 0.3940038305 10.7213896127
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.741477419707422
@@ 1 2 -106.657463064924372
@@ 1 3 -106.604665894427598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5061 %
Double Excitation Contribution : 4.4939 %
||T1||/||T2|| : 4.6101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.804155 |
| 1 1 | 2 4 | 86 | | -0.313333 |
| 1 1 | 3 4 | 87 | | 0.365119 |
| 1 1 | 4 4 | 88 | | -0.229825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.049576 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | 4645 | -0.042713 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.044068 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.044068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6158 %
Double Excitation Contribution : 4.3842 %
||T1||/||T2|| : 4.6700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.247778 |
| 1 1 | 2 4 | 86 | | 0.823853 |
| 1 1 | 3 4 | 87 | | 0.330071 |
| 1 1 | 4 4 | 88 | | 0.228130 |
| 1 1 | 6 4 | 90 | | -0.210780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.060532 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.042868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.195567
Printed all double excitations greater than 0.041877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6096 %
Double Excitation Contribution : 4.3904 %
||T1||/||T2|| : 4.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.493994 |
| 1 1 | 3 4 | 87 | | -0.786145 |
| 1 1 | 4 4 | 88 | | 0.203077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.048846 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | 4647 | 0.042223 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.042431 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.042431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041906
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2524200885 6.8687000111
2 0.3358967108 9.1402144513
3 0.3921200133 10.6701283374
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.746249636434683
@@ 1 2 -106.662773014198621
@@ 1 3 -106.606549711691301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4630 %
Double Excitation Contribution (+/-): 0.4450 % / 1.0919 %
||T1||/||T2|| : 8.0039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.802621 |
| 1 1 | 2 4 | 86 | | -0.337487 |
| 1 1 | 3 4 | 87 | | 0.371384 |
| 1 1 | 4 4 | 88 | | -0.242408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 3 | 90 57 | (+) 4062 | 0.005463 |
| 1 1 1 1 | 8 1 4 3 | 92 57 | (+) 4243 | -0.005269 |
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.009769 |
| 1 1 1 1 | 16 1 4 3 | 100 57 | (-) 5007 | 0.006710 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (+) 5208 | -0.005992 |
| 1 1 1 1 | 18 1 4 3 | 102 57 | (-) 5208 | -0.007139 |
| 1 1 1 1 | 1 4 4 3 | 85 60 | (-) 3630 | -0.006307 |
| 1 1 1 1 | 1 6 4 3 | 85 62 | (-) 3632 | 0.006963 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.010303 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.008849 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.009740 |
| 1 1 1 1 | 1 19 4 3 | 85 75 | (-) 3645 | -0.007144 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.006367 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023291 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.009230 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.020886 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.011563 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.012571 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.010589 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.012762 |
| 1 1 1 1 | 20 1 4 4 | 104 85 | (-) 5441 | -0.006763 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.009179 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | 0.008454 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | -0.005431 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | 0.005231 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | -0.005012 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.009729 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.009762 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.005519 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | 0.005282 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.006760 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.006565 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | 0.005819 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.008294 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.006836 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | -0.008739 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.013930 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.017808 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.013354 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.016186 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.017861 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.022475 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.009160 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.011925 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.015598 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.019291 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.012312 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.015441 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (+) 7588 | 0.005290 |
| 2 1 2 1 | 11 1 1 4 | 123 85 | (-) 7588 | 0.006254 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | -0.005021 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | -0.007235 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | -0.005568 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | -0.007046 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | -0.006611 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | -0.009024 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | 0.005383 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | 0.006066 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | 0.007762 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | -0.005323 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | -0.006692 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006222 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.008640 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.005192 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.006607 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.008832 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.011569 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.008132 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.009955 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.006457 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005121 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | -0.006679 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | 0.005925 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.008294 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.006836 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.008739 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.013930 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.017808 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.013354 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.016186 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.017861 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.022475 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.009160 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.011925 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.015598 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.019291 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.012312 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.015441 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (+) 9538 | 0.005290 |
| 3 1 3 1 | 11 1 1 4 | 138 85 | (-) 9538 | 0.006254 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | -0.005021 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | -0.007235 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | -0.005568 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | -0.007046 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | -0.006611 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | -0.009024 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | 0.005383 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | 0.006066 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | 0.007762 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | -0.005323 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | -0.006692 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006222 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.008640 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.005192 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.006607 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.008832 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.011569 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.008132 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.009955 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.006457 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005121 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | -0.006679 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | 0.005925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.004959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4834 %
Double Excitation Contribution (+/-): 0.4495 % / 1.0670 %
||T1||/||T2|| : 8.0585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.268152 |
| 1 1 | 2 4 | 86 | | 0.806133 |
| 1 1 | 3 4 | 87 | | 0.353281 |
| 1 1 | 4 4 | 88 | | 0.228701 |
| 1 1 | 6 4 | 90 | | -0.268201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 3 | 92 58 | (+) 4244 | -0.005340 |
| 1 1 1 1 | 13 2 4 3 | 97 58 | (+) 4714 | -0.009696 |
| 1 1 1 1 | 16 2 4 3 | 100 58 | (-) 5008 | 0.007182 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (+) 5209 | -0.006099 |
| 1 1 1 1 | 18 2 4 3 | 102 58 | (-) 5209 | -0.006967 |
| 1 1 1 1 | 2 4 4 3 | 86 60 | (-) 3715 | -0.006267 |
| 1 1 1 1 | 2 6 4 3 | 86 62 | (-) 3717 | 0.007082 |
| 1 1 1 1 | 2 8 4 3 | 86 64 | (-) 3719 | -0.010049 |
| 1 1 1 1 | 2 13 4 3 | 86 69 | (-) 3724 | -0.009061 |
| 1 1 1 1 | 2 15 4 3 | 86 71 | (-) 3726 | 0.009090 |
| 1 1 1 1 | 2 19 4 3 | 86 75 | (-) 3730 | -0.006993 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.010735 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.010149 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.007380 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.007643 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.023285 |
| 1 1 1 1 | 8 2 4 4 | 92 86 | (-) 4272 | -0.008750 |
| 1 1 1 1 | 9 2 4 4 | 93 86 | (-) 4364 | -0.004949 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.020698 |
| 1 1 1 1 | 13 2 4 4 | 97 86 | (-) 4742 | 0.015127 |
| 1 1 1 1 | 14 2 4 4 | 98 86 | (-) 4839 | -0.013311 |
| 1 1 1 1 | 15 2 4 4 | 99 86 | (-) 4937 | 0.009801 |
| 1 1 1 1 | 16 2 4 4 | 100 86 | (-) 5036 | 0.011481 |
| 1 1 1 1 | 20 2 4 4 | 104 86 | (-) 5442 | -0.006741 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.011373 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | -0.009297 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | 0.005712 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | -0.005869 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | 0.005570 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006106 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.005809 |
| 1 1 1 1 | 12 6 4 4 | 96 90 | (-) 4650 | 0.005839 |
| 1 1 1 1 | 13 6 4 4 | 97 90 | (-) 4746 | -0.006135 |
| 2 1 2 1 | 10 2 1 3 | 122 58 | (-) 7439 | -0.008406 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.005305 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.006229 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.005214 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.005281 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.006674 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.007782 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.005604 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.006592 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.005113 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (+) 6414 | -0.007157 |
| 2 1 2 1 | 1 2 1 4 | 113 86 | (-) 6414 | -0.008383 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (+) 6527 | 0.013908 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | (-) 6527 | 0.016284 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (+) 6641 | 0.014605 |
| 2 1 2 1 | 3 2 1 4 | 115 86 | (-) 6641 | 0.017749 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (+) 6756 | 0.016083 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | (-) 6756 | 0.019678 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (+) 7107 | -0.011028 |
| 2 1 2 1 | 7 2 1 4 | 119 86 | (-) 7107 | -0.013731 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (+) 7226 | -0.013452 |
| 2 1 2 1 | 8 2 1 4 | 120 86 | (-) 7226 | -0.017112 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (+) 7346 | 0.014032 |
| 2 1 2 1 | 9 2 1 4 | 121 86 | (-) 7346 | 0.016866 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (+) 7589 | 0.005358 |
| 2 1 2 1 | 11 2 1 4 | 123 86 | (-) 7589 | 0.006248 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | 0.006305 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | 0.007519 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | 0.006768 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | 0.007313 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | 0.007813 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | 0.009353 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | -0.005284 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | -0.006656 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | -0.008028 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | 0.005853 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | 0.007063 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.005935 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005169 |
| 2 1 2 1 | 3 6 1 4 | 115 90 | (-) 6645 | -0.005871 |
| 2 1 2 1 | 7 6 1 4 | 119 90 | (-) 7111 | 0.004976 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (+) 7350 | -0.005195 |
| 2 1 2 1 | 9 6 1 4 | 121 90 | (-) 7350 | -0.006138 |
| 3 1 3 1 | 10 2 1 3 | 137 58 | (-) 9374 | -0.008406 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.005305 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.006229 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.005215 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.005281 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.006674 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.007782 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.005604 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.006592 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.005113 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (+) 8214 | -0.007157 |
| 3 1 3 1 | 1 2 1 4 | 128 86 | (-) 8214 | -0.008383 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (+) 8342 | 0.013908 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | (-) 8342 | 0.016284 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (+) 8471 | 0.014605 |
| 3 1 3 1 | 3 2 1 4 | 130 86 | (-) 8471 | 0.017749 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (+) 8601 | 0.016083 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | (-) 8601 | 0.019678 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (+) 8997 | -0.011028 |
| 3 1 3 1 | 7 2 1 4 | 134 86 | (-) 8997 | -0.013731 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (+) 9131 | -0.013452 |
| 3 1 3 1 | 8 2 1 4 | 135 86 | (-) 9131 | -0.017112 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (+) 9266 | 0.014032 |
| 3 1 3 1 | 9 2 1 4 | 136 86 | (-) 9266 | 0.016866 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (+) 9539 | 0.005358 |
| 3 1 3 1 | 11 2 1 4 | 138 86 | (-) 9539 | 0.006248 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | 0.006305 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | 0.007519 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | 0.006768 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | 0.007313 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | 0.007813 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | 0.009353 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | -0.005284 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | -0.006656 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | -0.008028 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | 0.005853 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | 0.007063 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.005935 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005169 |
| 3 1 3 1 | 3 6 1 4 | 130 90 | (-) 8475 | -0.005871 |
| 3 1 3 1 | 7 6 1 4 | 134 90 | (-) 9001 | 0.004976 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (+) 9270 | -0.005195 |
| 3 1 3 1 | 9 6 1 4 | 136 90 | (-) 9270 | -0.006138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198478
Printed all double excitations greater than 0.004926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4383 %
Double Excitation Contribution (+/-): 0.4683 % / 1.0934 %
||T1||/||T2|| : 7.9393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.495761 |
| 1 1 | 3 4 | 87 | | -0.741514 |
| 1 1 | 4 4 | 88 | | 0.213429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 4 3 | 97 57 | (+) 4713 | -0.005894 |
| 1 1 1 1 | 6 3 4 3 | 90 59 | (+) 4064 | -0.005013 |
| 1 1 1 1 | 13 3 4 3 | 97 59 | (+) 4715 | 0.008987 |
| 1 1 1 1 | 16 3 4 3 | 100 59 | (-) 5009 | -0.006153 |
| 1 1 1 1 | 18 3 4 3 | 102 59 | (+) 5210 | 0.005595 |
| 1 1 1 1 | 18 3 4 3 | 102 59 | (-) 5210 | 0.006551 |
| 1 1 1 1 | 3 4 4 3 | 87 60 | (-) 3801 | 0.005908 |
| 1 1 1 1 | 3 6 4 3 | 87 62 | (-) 3803 | -0.006730 |
| 1 1 1 1 | 1 8 4 3 | 85 64 | (-) 3634 | -0.006273 |
| 1 1 1 1 | 3 8 4 3 | 87 64 | (-) 3805 | 0.009460 |
| 1 1 1 1 | 1 13 4 3 | 85 69 | (-) 3639 | -0.005622 |
| 1 1 1 1 | 3 13 4 3 | 87 69 | (-) 3810 | 0.008365 |
| 1 1 1 1 | 1 15 4 3 | 85 71 | (-) 3641 | 0.005563 |
| 1 1 1 1 | 3 15 4 3 | 87 71 | (-) 3812 | -0.008929 |
| 1 1 1 1 | 3 19 4 3 | 87 75 | (-) 3816 | 0.006630 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.007888 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.009813 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.016501 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.013151 |
| 1 1 1 1 | 13 1 4 4 | 97 85 | (-) 4741 | 0.009096 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | -0.008216 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | (-) 4936 | 0.005979 |
| 1 1 1 1 | 16 1 4 4 | 100 85 | (-) 5035 | 0.007181 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.007842 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.022561 |
| 1 1 1 1 | 8 3 4 4 | 92 87 | (-) 4273 | 0.008185 |
| 1 1 1 1 | 12 3 4 4 | 96 87 | (-) 4647 | 0.019291 |
| 1 1 1 1 | 13 3 4 4 | 97 87 | (-) 4743 | -0.011364 |
| 1 1 1 1 | 14 3 4 4 | 98 87 | (-) 4840 | 0.011699 |
| 1 1 1 1 | 15 3 4 4 | 99 87 | (-) 4938 | -0.009669 |
| 1 1 1 1 | 16 3 4 4 | 100 87 | (-) 5037 | -0.011707 |
| 1 1 1 1 | 20 3 4 4 | 104 87 | (-) 5443 | 0.006282 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | -0.006194 |
| 1 1 1 1 | 12 4 4 4 | 96 88 | (-) 4648 | -0.005408 |
| 2 1 2 1 | 10 1 1 3 | 122 57 | (-) 7438 | -0.005244 |
| 2 1 2 1 | 10 3 1 3 | 122 59 | (-) 7440 | 0.007636 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (+) 6413 | -0.005823 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (+) 6526 | 0.010534 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | 0.009517 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | 0.009863 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.010802 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (+) 6755 | 0.011563 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | (-) 6755 | 0.012015 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (+) 7106 | -0.007136 |
| 2 1 2 1 | 7 1 1 4 | 119 85 | (-) 7106 | -0.008510 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (+) 7225 | -0.008848 |
| 2 1 2 1 | 8 1 1 4 | 120 85 | (-) 7225 | -0.010645 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (+) 7345 | 0.008665 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | (-) 7345 | 0.010233 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (+) 6415 | 0.006308 |
| 2 1 2 1 | 1 3 1 4 | 113 87 | (-) 6415 | 0.008766 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (+) 6528 | -0.012725 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | (-) 6528 | -0.016828 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (+) 6642 | -0.012817 |
| 2 1 2 1 | 3 3 1 4 | 115 87 | (-) 6642 | -0.015229 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (+) 6757 | -0.015877 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | (-) 6757 | -0.020572 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (+) 7108 | 0.008818 |
| 2 1 2 1 | 7 3 1 4 | 119 87 | (-) 7108 | 0.011144 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (+) 7227 | 0.014081 |
| 2 1 2 1 | 8 3 1 4 | 120 87 | (-) 7227 | 0.017553 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (+) 7347 | -0.011645 |
| 2 1 2 1 | 9 3 1 4 | 121 87 | (-) 7347 | -0.014531 |
| 2 1 2 1 | 11 3 1 4 | 123 87 | (-) 7590 | -0.005814 |
| 2 1 2 1 | 4 4 1 4 | 116 88 | (-) 6758 | 0.006127 |
| 2 1 2 1 | 8 4 1 4 | 120 88 | (-) 7228 | -0.005309 |
| 2 1 2 1 | 4 7 1 4 | 116 91 | (-) 6761 | -0.005890 |
| 3 1 3 1 | 10 1 1 3 | 137 57 | (-) 9373 | -0.005244 |
| 3 1 3 1 | 10 3 1 3 | 137 59 | (-) 9375 | 0.007635 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (+) 8213 | -0.005825 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (+) 8341 | 0.010536 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | 0.009515 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | 0.009864 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.010801 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (+) 8600 | 0.011563 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | (-) 8600 | 0.012015 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (+) 8996 | -0.007136 |
| 3 1 3 1 | 7 1 1 4 | 134 85 | (-) 8996 | -0.008510 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (+) 9130 | -0.008848 |
| 3 1 3 1 | 8 1 1 4 | 135 85 | (-) 9130 | -0.010645 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (+) 9265 | 0.008665 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | (-) 9265 | 0.010233 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (+) 8215 | 0.006307 |
| 3 1 3 1 | 1 3 1 4 | 128 87 | (-) 8215 | 0.008767 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (+) 8343 | -0.012723 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | (-) 8343 | -0.016830 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (+) 8472 | -0.012817 |
| 3 1 3 1 | 3 3 1 4 | 130 87 | (-) 8472 | -0.015229 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (+) 8602 | -0.015877 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | (-) 8602 | -0.020573 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (+) 8998 | 0.008818 |
| 3 1 3 1 | 7 3 1 4 | 134 87 | (-) 8998 | 0.011144 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (+) 9132 | 0.014081 |
| 3 1 3 1 | 8 3 1 4 | 135 87 | (-) 9132 | 0.017553 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (+) 9267 | -0.011645 |
| 3 1 3 1 | 9 3 1 4 | 136 87 | (-) 9267 | -0.014531 |
| 3 1 3 1 | 11 3 1 4 | 138 87 | (-) 9540 | -0.005814 |
| 3 1 3 1 | 4 4 1 4 | 131 88 | (-) 8603 | 0.006127 |
| 3 1 3 1 | 8 4 1 4 | 135 88 | (-) 9133 | -0.005309 |
| 3 1 3 1 | 4 7 1 4 | 131 91 | (-) 8606 | -0.005890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.004999
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3305648688 8.9951276522
2 0.3359946859 9.1428804916
3 0.4133075602 11.2466708188
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.668104856122369
@@ 2 2 -106.662675039018609
@@ 2 3 -106.585362164710574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6438 %
Double Excitation Contribution : 4.3562 %
||T1||/||T2|| : 4.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.211950 |
| 2 1 | 1 4 | 46 | | 0.796089 |
| 2 1 | 2 4 | 47 | | -0.460220 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.042413 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.050265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4821 %
Double Excitation Contribution : 4.5179 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.779675 |
| 1 2 | 2 1 | 62 | | -0.316145 |
| 1 2 | 3 1 | 63 | | 0.335845 |
| 1 2 | 4 1 | 64 | | -0.223808 |
| 2 1 | 1 4 | 46 | | 0.228793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.042915 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.044359 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.055544 |
| 1 1 2 1 | 26 8 1 4 | 86 92 | 8640 | -0.046849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6419 %
Double Excitation Contribution : 4.3581 %
||T1||/||T2|| : 4.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.496450 |
| 2 1 | 2 4 | 47 | | 0.799006 |
| 2 1 | 4 4 | 49 | | 0.248639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.048223 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.045450 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.042614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 4.11262533D-01 3.61954634D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.32843444
2 0.33135852
3 0.41126253
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.619546D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3284351262 8.9371744077
2 0.3313389325 9.0161909952
3 0.4115330242 11.1983832376
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.670234598735263
@@ 2 2 -106.667330792487220
@@ 2 3 -106.587136700718631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.4132 % / 1.0907 %
||T1||/||T2|| : 8.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.259810 |
| 2 1 | 1 4 | 46 | | 0.779232 |
| 2 1 | 2 4 | 47 | | -0.472370 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.024659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5786 %
Double Excitation Contribution (+/-): 0.3594 % / 1.0620 %
||T1||/||T2|| : 8.3279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.757321 |
| 1 2 | 2 1 | 62 | | -0.333875 |
| 1 2 | 3 1 | 63 | | 0.329184 |
| 1 2 | 4 1 | 64 | | -0.248529 |
| 2 1 | 1 4 | 46 | | 0.279530 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.025312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4549 %
Double Excitation Contribution (+/-): 0.4473 % / 1.0979 %
||T1||/||T2|| : 7.9825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.525498 |
| 2 1 | 2 4 | 47 | | 0.796149 |
| 2 1 | 4 4 | 49 | | 0.262199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.005490 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.008249 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.008251 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.005050 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.009872 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.008762 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.006449 |
| 2 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007732 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.005033 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.016930 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.012100 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | 0.010122 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.011829 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.012965 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013504 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.007427 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.009076 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.009252 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.011633 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.009274 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.011193 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.005023 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.005735 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.009568 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.011034 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.010257 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.011772 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.010987 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013227 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.007434 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.009032 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.009213 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.011550 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.009280 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.011121 |
| 2 1 1 1 | 12 15 1 3 | 12 71 | (-) 6592 | -0.006470 |
| 2 1 1 1 | 14 15 1 3 | 14 71 | (+) 6594 | -0.005333 |
| 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.007056 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (+) 6596 | 0.005389 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.010111 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.009375 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.008569 |
| 2 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | 0.009342 |
| 2 1 1 1 | 11 15 2 3 | 26 71 | (+) 6606 | 0.005971 |
| 2 1 1 1 | 12 15 2 3 | 27 71 | (-) 6607 | -0.006896 |
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.007690 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.009535 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.024196 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008676 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.020623 |
| 2 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.011984 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.012386 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.010240 |
| 2 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.012164 |
| 2 1 1 1 | 11 15 4 3 | 56 71 | (-) 6636 | 0.006562 |
| 2 1 1 1 | 14 18 3 3 | 44 74 | (-) 6906 | 0.006444 |
| 2 1 1 1 | 5 18 4 3 | 50 74 | (-) 6912 | 0.006330 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.005485 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | -0.006677 |
| 1 1 2 1 | 26 20 1 2 | 86 48 | (-) 4504 | 0.006920 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.006665 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.006389 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.006107 |
| 1 1 2 1 | 9 13 1 3 | 69 69 | (-) 6461 | 0.006058 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.005126 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.006793 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.017519 |
| 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.010209 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.015121 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.014246 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.016215 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | 0.013559 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | -0.021141 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | -0.009797 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | 0.011935 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (+) 6652 | -0.014984 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | 0.018415 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | 0.012387 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | -0.015070 |
| 1 1 2 1 | 15 15 1 3 | 75 71 | (+) 6655 | 0.005273 |
| 1 1 2 1 | 15 15 1 3 | 75 71 | (-) 6655 | -0.005941 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | -0.007299 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | 0.008465 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | 0.014409 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | -0.017067 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.013557 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.016035 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | 0.017684 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | -0.021343 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | -0.009319 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | 0.011847 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (+) 6667 | -0.014910 |
| 1 1 2 1 | 27 15 1 3 | 87 71 | (-) 6667 | 0.018279 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | 0.012233 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | -0.015050 |
| 1 1 2 1 | 10 18 1 3 | 70 74 | (-) 6932 | -0.007071 |
| 1 1 2 1 | 14 18 1 3 | 74 74 | (+) 6936 | -0.005254 |
| 1 1 2 1 | 14 18 1 3 | 74 74 | (-) 6936 | 0.006647 |
| 1 1 2 1 | 23 18 1 3 | 83 74 | (-) 6945 | -0.005428 |
| 1 1 2 1 | 25 18 1 3 | 85 74 | (+) 6947 | 0.005878 |
| 1 1 2 1 | 25 18 1 3 | 85 74 | (-) 6947 | -0.007421 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.005524 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.013833 |
| 4 1 3 1 | 2 15 1 3 | 90 71 | (+) 6670 | 0.005082 |
| 4 1 3 1 | 2 15 1 3 | 90 71 | (-) 6670 | -0.005948 |
| 4 1 3 1 | 1 18 1 3 | 89 74 | (+) 6951 | -0.005306 |
| 4 1 3 1 | 1 18 1 3 | 89 74 | (-) 6951 | 0.006407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.004972
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3305648688 8.9951276522
2 0.3359946859 9.1428804916
3 0.4133075602 11.2466708188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.668104856122369
@@ 3 2 -106.662675039018595
@@ 3 3 -106.585362164710588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6438 %
Double Excitation Contribution : 4.3562 %
||T1||/||T2|| : 4.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.211950 |
| 3 1 | 1 4 | 46 | | 0.796089 |
| 3 1 | 2 4 | 47 | | -0.460220 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.042413 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.050265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4821 %
Double Excitation Contribution : 4.5179 %
||T1||/||T2|| : 4.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.779675 |
| 1 3 | 2 1 | 68 | | -0.316145 |
| 1 3 | 3 1 | 69 | | 0.335845 |
| 1 3 | 4 1 | 70 | | -0.223808 |
| 3 1 | 1 4 | 46 | | 0.228793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.044359 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.055544 |
| 3 1 1 1 | 13 18 1 4 | 13 102 | 9507 | -0.046849 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.042915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6419 %
Double Excitation Contribution : 4.3581 %
||T1||/||T2|| : 4.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.496450 |
| 3 1 | 2 4 | 47 | | 0.799006 |
| 3 1 | 4 4 | 49 | | 0.248639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.048223 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.042614 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.045450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195593
Printed all double excitations greater than 0.041752
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 4.11262533D-01 3.61954634D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.32843444
2 0.33135852
3 0.41126253
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.619546D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3284351260 8.9371744006
2 0.3313389324 9.0161909941
3 0.4115330245 11.1983832435
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.670234598994568
@@ 3 2 -106.667330792526812
@@ 3 3 -106.587136700503308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4961 %
Double Excitation Contribution (+/-): 0.4132 % / 1.0907 %
||T1||/||T2|| : 8.0929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.259810 |
| 3 1 | 1 4 | 46 | | 0.779232 |
| 3 1 | 2 4 | 47 | | -0.472370 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.024659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5786 %
Double Excitation Contribution (+/-): 0.3594 % / 1.0620 %
||T1||/||T2|| : 8.3279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.757321 |
| 1 3 | 2 1 | 68 | | -0.333875 |
| 1 3 | 3 1 | 69 | | 0.329184 |
| 1 3 | 4 1 | 70 | | -0.248529 |
| 3 1 | 1 4 | 46 | | 0.279530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.025312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4549 %
Double Excitation Contribution (+/-): 0.4473 % / 1.0979 %
||T1||/||T2|| : 7.9825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.525498 |
| 3 1 | 2 4 | 47 | | 0.796149 |
| 3 1 | 4 4 | 49 | | 0.262199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.005485 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | 0.008251 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | 0.008249 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | 0.005050 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | -0.009872 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | 0.008762 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.006449 |
| 3 1 1 1 | 4 14 1 3 | 4 70 | (-) 6490 | -0.007732 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.005735 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.011034 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | -0.011772 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013227 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.009032 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.011550 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.011121 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.005033 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.016930 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.012100 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | 0.010122 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | -0.011829 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.012965 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013504 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.007427 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.009076 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.009252 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.011633 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.009274 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.011193 |
| 3 1 1 1 | 12 15 1 3 | 12 71 | (-) 6592 | -0.006470 |
| 3 1 1 1 | 14 15 1 3 | 14 71 | (+) 6594 | -0.005333 |
| 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.007056 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (+) 6596 | 0.005389 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.010111 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | 0.009375 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | -0.008569 |
| 3 1 1 1 | 8 15 2 3 | 23 71 | (-) 6603 | 0.009342 |
| 3 1 1 1 | 11 15 2 3 | 26 71 | (+) 6606 | 0.005971 |
| 3 1 1 1 | 12 15 2 3 | 27 71 | (-) 6607 | -0.006896 |
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.007690 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.009535 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.024196 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | 0.008676 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | 0.020623 |
| 3 1 1 1 | 4 15 4 3 | 49 71 | (-) 6629 | -0.011984 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.012386 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | -0.010240 |
| 3 1 1 1 | 7 15 4 3 | 52 71 | (-) 6632 | -0.012164 |
| 3 1 1 1 | 11 15 4 3 | 56 71 | (-) 6636 | 0.006562 |
| 3 1 1 1 | 14 18 3 3 | 44 74 | (-) 6906 | 0.006444 |
| 3 1 1 1 | 5 18 4 3 | 50 74 | (-) 6912 | 0.006330 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | -0.006665 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | 0.008465 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | -0.017067 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.005490 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | -0.006677 |
| 1 1 3 1 | 20 20 1 2 | 86 48 | (-) 4504 | 0.006920 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.006389 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.006107 |
| 1 1 3 1 | 3 13 1 3 | 69 69 | (-) 6461 | 0.006058 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.005126 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.006793 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.017519 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.005524 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.013833 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.016035 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | -0.021343 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | 0.011847 |
| 1 1 3 1 | 6 15 1 3 | 72 71 | (-) 6652 | 0.018279 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | -0.015050 |
| 1 1 3 1 | 9 15 1 3 | 75 71 | (-) 6655 | -0.005948 |
| 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | 0.010209 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | -0.015121 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.014246 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.016215 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | 0.013559 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | -0.021141 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | -0.009797 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | 0.011935 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (+) 6667 | -0.014984 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | 0.018415 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | 0.012387 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | -0.015070 |
| 1 1 3 1 | 24 15 1 3 | 90 71 | (+) 6670 | 0.005273 |
| 1 1 3 1 | 24 15 1 3 | 90 71 | (-) 6670 | -0.005941 |
| 1 1 3 1 | 2 18 1 3 | 68 74 | (-) 6930 | -0.005428 |
| 1 1 3 1 | 4 18 1 3 | 70 74 | (-) 6932 | -0.007421 |
| 1 1 3 1 | 8 18 1 3 | 74 74 | (-) 6936 | 0.006407 |
| 1 1 3 1 | 19 18 1 3 | 85 74 | (-) 6947 | -0.007071 |
| 1 1 3 1 | 23 18 1 3 | 89 74 | (+) 6951 | -0.005254 |
| 1 1 3 1 | 23 18 1 3 | 89 74 | (-) 6951 | 0.006647 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | 0.007299 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | -0.014409 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.013557 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | -0.017684 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.005023 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.009568 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | -0.010257 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.010987 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | 0.009319 |
| 3 2 2 1 | 3 15 1 3 | 27 45 | (+) 15751 | 0.014910 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | -0.012233 |
| 3 2 2 1 | 6 15 1 3 | 30 45 | (+) 15754 | -0.005082 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.007434 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.009213 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.009280 |
| 2 2 3 1 | 10 3 1 4 | 49 48 | (+) 15935 | -0.005878 |
| 2 2 3 1 | 14 3 1 4 | 53 48 | (+) 15939 | 0.005306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.004972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4076367326 11.0923597489
2 0.4091276392 11.1329293814
3 0.4719437069 12.8422415346
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.591032992357853
@@ 4 2 -106.589542085750310
@@ 4 3 -106.526726018032818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6223 %
Double Excitation Contribution : 4.3777 %
||T1||/||T2|| : 4.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.587646 |
| 2 3 | 2 1 | 41 | | -0.332329 |
| 3 2 | 1 1 | 25 | | 0.587644 |
| 3 2 | 2 1 | 26 | | -0.332329 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.012656 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012656 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014276 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014155 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014155 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014276 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.008949 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.010103 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.013184 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.014895 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011119 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.016807 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.031784 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.030693 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.038949 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.020169 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.033117 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.028523 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | 0.008846 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.014813 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.010759 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.017095 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.013677 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.019614 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.015455 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011255 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.009999 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.012001 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.029710 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.010316 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.021613 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013711 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015896 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010114 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012194 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020169 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033117 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028523 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008846 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010759 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.017095 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.013677 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019614 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015455 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011255 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.009999 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.012001 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.014562 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.026452 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.025250 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.031142 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.016689 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.025511 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.022320 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.011973 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008949 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010103 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.014562 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026452 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025250 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031142 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011441 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.019496 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.016691 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.023327 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.010185 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.019370 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.014708 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.029710 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.010316 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.021613 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.013711 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.015896 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010114 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012194 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.011441 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.019496 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.016691 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.023327 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.010185 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.019370 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.014708 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013184 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014895 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011119 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016689 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025511 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022320 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.016807 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.031784 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.030694 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038949 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014813 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.008369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8137 %
Double Excitation Contribution : 4.1863 %
||T1||/||T2|| : 4.7841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.589937 |
| 2 3 | 2 1 | 41 | | -0.329979 |
| 3 2 | 1 1 | 25 | | -0.589936 |
| 3 2 | 2 1 | 26 | | 0.329979 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.012713 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.012713 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.014358 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.014358 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.008221 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | -0.008221 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014358 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.008221 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014358 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | 0.008221 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.008915 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.010127 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.013195 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.014945 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011147 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.014393 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.030457 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.030292 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.038579 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.020149 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.033048 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.028525 |
| 4 1 1 1 | 3 10 4 3 | 21 66 | 12367 | -0.008837 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.014739 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.010298 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.016379 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.013346 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.019159 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.008234 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.015455 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.011293 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.010059 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.012058 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.029843 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.010343 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.021697 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.013761 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.015965 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010148 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012242 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.020149 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.033048 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.028525 |
| 4 1 1 1 | 6 22 1 4 | 6 106 | 14512 | 0.008837 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.010298 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.016379 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.013346 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.019159 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | 0.008234 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.015455 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011293 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.010059 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.012058 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.014393 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.026278 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.025197 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.031141 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.016738 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.025643 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.022452 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.011902 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.008915 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.010127 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.014393 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.026278 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.025197 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.031141 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.016379 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.015447 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.022182 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.009902 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.018885 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.014400 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.029843 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.010343 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.021697 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.013761 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.015965 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010148 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012242 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.016379 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.015447 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.022182 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.009902 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.018885 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.014400 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.013195 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.014945 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011147 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.016738 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.025643 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.022452 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.014393 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.030457 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.030292 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.038579 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.014739 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.011902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.008184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5834 %
Double Excitation Contribution : 4.4166 %
||T1||/||T2|| : 4.6521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.970187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.050426 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.051756 |
| 3 1 2 1 | 6 22 1 2 | 30 50 | 11512 | -0.044827 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.059772 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.051756 |
| 2 1 3 1 | 6 22 1 2 | 45 50 | 11527 | -0.044827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195534
Printed all double excitations greater than 0.042031
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4037980538 10.9879039852
2 0.4086134266 11.1189369445
3 0.4722017081 12.8492621043
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.594871671157946
@@ 4 2 -106.590056298360722
@@ 4 3 -106.526468016835040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6394 %
Double Excitation Contribution (+/-): 0.3306 % / 1.0300 %
||T1||/||T2|| : 8.5145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.579712 |
| 2 3 | 2 1 | 41 | | -0.354650 |
| 3 2 | 1 1 | 25 | | 0.579712 |
| 3 2 | 2 1 | 26 | | -0.354650 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006233 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006233 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006941 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007047 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007047 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006941 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.004978 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.005339 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.006489 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007340 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.005484 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006990 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014855 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.014821 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018944 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009906 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.016310 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014068 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.006796 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.008014 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006897 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.006474 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.006414 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.009669 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006665 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.008102 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.004977 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.005998 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.004983 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.005127 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.005958 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012648 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014688 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005090 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009339 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010684 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005558 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006752 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006383 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.007846 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.004997 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005125 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006029 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009906 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016310 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014068 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.007492 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006897 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006474 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009669 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008102 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.005998 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.004983 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.005127 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.005958 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.005587 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.007492 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.012050 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.009518 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.012064 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.011894 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015028 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.006968 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008173 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.010239 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.012523 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009166 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.010982 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.005659 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.006443 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.004978 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005587 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012050 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012064 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015028 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008571 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008264 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011786 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005397 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.010271 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007899 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012648 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014688 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.005090 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009339 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010684 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.005558 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.006752 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.006383 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.007846 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.004997 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.005125 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.006029 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008571 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.008264 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011786 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.005397 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.010271 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.007899 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005339 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006489 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007340 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005484 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008173 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012523 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.010982 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006990 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014855 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.014821 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018944 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006796 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.008014 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005659 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006443 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.009518 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.006968 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010239 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006665 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.011894 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006414 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009166 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.004977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.004666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5703 %
Double Excitation Contribution (+/-): 0.3445 % / 1.0851 %
||T1||/||T2|| : 8.3034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.596497 |
| 2 3 | 2 1 | 41 | | -0.336866 |
| 3 2 | 1 1 | 25 | | -0.596497 |
| 3 2 | 2 1 | 26 | | 0.336866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006438 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006438 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007177 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007177 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007177 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007177 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.005126 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.005503 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006689 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.007556 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.005636 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.008437 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.016026 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015523 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.019730 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.010241 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.016845 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.014515 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006352 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007530 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.006821 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.006216 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.006537 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009344 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006716 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007603 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.004889 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.005572 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005104 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.005264 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.006116 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012990 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.015092 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.005232 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009584 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010971 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.005725 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.006954 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.006567 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.008069 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.005132 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | 0.005256 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | -0.006189 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010241 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.016845 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014515 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.008051 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006821 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.006216 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.009344 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007603 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.005572 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.005104 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.005264 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.006116 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.005851 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.008051 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.012533 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.010090 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012492 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.012569 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.015480 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.007385 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.008411 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010743 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012815 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.009577 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.011253 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.005324 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.006083 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.005126 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.005851 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.012533 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.012492 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015480 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005632 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.009631 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.008389 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011696 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.005192 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009904 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007549 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.012990 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.015092 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.005232 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.009584 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.010971 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.005725 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.006954 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.006567 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008069 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | 0.005132 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.005256 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.006189 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.005632 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.009631 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.008389 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.011696 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.005192 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009904 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007549 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.005503 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006689 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007556 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | 0.005636 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008411 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012815 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011253 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.008437 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016026 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.015523 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.019730 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.006352 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.007530 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.005324 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.006083 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.010090 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007385 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010743 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006716 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012569 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.006537 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009577 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.004889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.004783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4074 %
Double Excitation Contribution (+/-): 0.4646 % / 1.1280 %
||T1||/||T2|| : 7.8606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.983500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.025430 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.026337 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.030132 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.026337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198401
Printed all double excitations greater than 0.025240
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -106.9986697249571677
Iter. 1: Coupled cluster CC3 energy : -107.0071070508325306
Iter. 2: Coupled cluster CC3 energy : -107.0066450131749320
Iter. 3: Coupled cluster CC3 energy : -107.0067437772327565
Iter. 4: Coupled cluster CC3 energy : -107.0067897408253970
Iter. 5: Coupled cluster CC3 energy : -107.0067958843005016
Iter. 6: Coupled cluster CC3 energy : -107.0067912058132578
Iter. 7: Coupled cluster CC3 energy : -107.0067927265026810
Iter. 8: Coupled cluster CC3 energy : -107.0067932451848520
Iter. 9: Coupled cluster CC3 energy : -107.0067929969842879
Iter. 10: Coupled cluster CC3 energy : -107.0067930628734416
Iter. 11: Coupled cluster CC3 energy : -107.0067930689115201
CC3 energy converged to within 0.10D-07 is -107.006793068912
Final 2-norm of the CC vector function: 7.69479774D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.6878935122
Total RSTAR energy: -106.9986697250
Total CC3 energy: -107.0067930689
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20710
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.394004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550854576 6.9412283919
2 0.3399380921 9.2501860320
3 0.3922832452 10.6745701034
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.751707611357219
@@ 1 2 -106.666854976800352
@@ 1 3 -106.614509823743958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7853 %
Double Excitation Contribution : 8.2147 %
||T1||/||T2|| : 3.3427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.789084 |
| 1 1 | 2 4 | 86 | | -0.301636 |
| 1 1 | 3 4 | 87 | | 0.363954 |
| 1 1 | 4 4 | 88 | | -0.220640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.078350 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060455 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.066438 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060455 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.066438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191609
Printed all double excitations greater than 0.057322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2237 %
Double Excitation Contribution : 7.7763 %
||T1||/||T2|| : 3.4438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.232604 |
| 1 1 | 2 4 | 86 | | 0.810654 |
| 1 1 | 3 4 | 87 | | 0.325199 |
| 1 1 | 4 4 | 88 | | 0.228331 |
| 1 1 | 6 4 | 90 | | -0.206735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.092656 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056991 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.059808 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056991 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.059808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192066
Printed all double excitations greater than 0.055772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0876 %
Double Excitation Contribution : 7.9124 %
||T1||/||T2|| : 3.4115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.486416 |
| 1 1 | 3 4 | 87 | | -0.769853 |
| 1 1 | 4 4 | 88 | | 0.195525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.074810 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.056913 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.062650 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.056913 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.062650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.191925
Printed all double excitations greater than 0.056258
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= 0.392283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255089 6.941316
2 0.339940 9.250239
3 0.392287 10.674661
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.614506480926110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7901 %
Double Excitation Contribution : 8.2099 %
||T1||/||T2|| : 3.3437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.789103 |
| 1 1 | 2 4 | 86 | | -0.301656 |
| 1 1 | 3 4 | 87 | | 0.363961 |
| 1 1 | 4 4 | 88 | | -0.220645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.078319 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.060425 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.066416 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.060425 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.066416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2279 %
Double Excitation Contribution : 7.7721 %
||T1||/||T2|| : 3.4448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.232619 |
| 1 1 | 2 4 | 86 | | 0.810671 |
| 1 1 | 3 4 | 87 | | 0.325210 |
| 1 1 | 4 4 | 88 | | 0.228331 |
| 1 1 | 6 4 | 90 | | -0.206735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.092622 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056965 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.059790 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056965 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.059790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0920 %
Double Excitation Contribution : 7.9080 %
||T1||/||T2|| : 3.4126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.486428 |
| 1 1 | 3 4 | 87 | | -0.769876 |
| 1 1 | 4 4 | 88 | | 0.195525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.074781 |
| 2 1 2 1 | 2 3 1 4 | 114 87 | 6528 | -0.056888 |
| 2 1 2 1 | 4 3 1 4 | 116 87 | 6757 | -0.062632 |
| 3 1 3 1 | 2 3 1 4 | 129 87 | 8343 | -0.056888 |
| 3 1 3 1 | 4 3 1 4 | 131 87 | 8602 | -0.062632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.191929
Printed all double excitations greater than 0.056242
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= 0.339940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255135 6.942588
2 0.339960 9.250781
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.666833126315950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9340 %
Double Excitation Contribution : 8.0660 %
||T1||/||T2|| : 3.3761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.789675 |
| 1 1 | 2 4 | 86 | | -0.302132 |
| 1 1 | 3 4 | 87 | | 0.364051 |
| 1 1 | 4 4 | 88 | | -0.220971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.077307 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.059445 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.065733 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.059445 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.065733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191764
Printed all double excitations greater than 0.056801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3517 %
Double Excitation Contribution : 7.6483 %
||T1||/||T2|| : 3.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.233076 |
| 1 1 | 2 4 | 86 | | 0.811162 |
| 1 1 | 3 4 | 87 | | 0.325496 |
| 1 1 | 4 4 | 88 | | 0.228346 |
| 1 1 | 6 4 | 90 | | -0.206821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.091561 |
| 2 1 2 1 | 2 2 1 4 | 114 86 | 6527 | 0.056080 |
| 2 1 2 1 | 4 2 1 4 | 116 86 | 6756 | 0.059190 |
| 3 1 3 1 | 2 2 1 4 | 129 86 | 8342 | 0.056080 |
| 3 1 3 1 | 4 2 1 4 | 131 86 | 8601 | 0.059190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192200
Printed all double excitations greater than 0.055311
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255199 6.944310
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.751594358228672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1432 %
Double Excitation Contribution : 7.8568 %
||T1||/||T2|| : 3.4246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.790497 |
| 1 1 | 2 4 | 86 | | -0.302591 |
| 1 1 | 3 4 | 87 | | 0.364297 |
| 1 1 | 4 4 | 88 | | -0.221562 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.075812 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.058010 |
| 2 1 2 1 | 4 1 1 4 | 116 85 | 6755 | 0.064715 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.058010 |
| 3 1 3 1 | 4 1 1 4 | 131 85 | 8600 | 0.064715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191982
Printed all double excitations greater than 0.056060
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.392120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518046794 6.8519538782
2 0.3357189800 9.1353781504
3 0.3909411005 10.6380484880
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.754988389469375
@@ 1 2 -106.671074088947421
@@ 1 3 -106.615851968455402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0816 %
Double Excitation Contribution (+/-): 0.9380 % / 1.9804 %
||T1||/||T2|| : 5.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.799520 |
| 1 1 | 2 4 | 86 | | -0.328417 |
| 1 1 | 3 4 | 87 | | 0.372570 |
| 1 1 | 4 4 | 88 | | -0.237099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1396 %
Double Excitation Contribution (+/-): 0.9352 % / 1.9252 %
||T1||/||T2|| : 5.8275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.254165 |
| 1 1 | 2 4 | 86 | | 0.806786 |
| 1 1 | 3 4 | 87 | | 0.345861 |
| 1 1 | 4 4 | 88 | | 0.233550 |
| 1 1 | 6 4 | 90 | | -0.261364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.036317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9470 %
Double Excitation Contribution (+/-): 1.0054 % / 2.0476 %
||T1||/||T2|| : 5.6351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.502908 |
| 1 1 | 3 4 | 87 | | -0.764333 |
| 1 1 | 4 4 | 88 | | 0.210470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.036490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034946
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= 0.390941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251792 6.851609
2 0.335707 9.135047
3 0.390943 10.638097
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.615850192405759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0816 %
Double Excitation Contribution (+/-): 0.9380 % / 1.9803 %
||T1||/||T2|| : 5.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.799522 |
| 1 1 | 2 4 | 86 | | -0.328411 |
| 1 1 | 3 4 | 87 | | 0.372572 |
| 1 1 | 4 4 | 88 | | -0.237097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197060
Printed all double excitations greater than 0.034167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1396 %
Double Excitation Contribution (+/-): 0.9352 % / 1.9252 %
||T1||/||T2|| : 5.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.254143 |
| 1 1 | 2 4 | 86 | | 0.806785 |
| 1 1 | 3 4 | 87 | | 0.345880 |
| 1 1 | 4 4 | 88 | | 0.233546 |
| 1 1 | 6 4 | 90 | | -0.261365 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.036317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9483 %
Double Excitation Contribution (+/-): 1.0049 % / 2.0469 %
||T1||/||T2|| : 5.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.502921 |
| 1 1 | 3 4 | 87 | | -0.764333 |
| 1 1 | 4 4 | 88 | | 0.210473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.036480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034938
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= 0.335707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251793 6.851635
2 0.335702 9.134911
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.671091247410686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1388 %
Double Excitation Contribution (+/-): 0.9160 % / 1.9451 %
||T1||/||T2|| : 5.8267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.799682 |
| 1 1 | 2 4 | 86 | | -0.328802 |
| 1 1 | 3 4 | 87 | | 0.372518 |
| 1 1 | 4 4 | 88 | | -0.237238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.037066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1950 %
Double Excitation Contribution (+/-): 0.9140 % / 1.8910 %
||T1||/||T2|| : 5.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.254701 |
| 1 1 | 2 4 | 86 | | 0.806846 |
| 1 1 | 3 4 | 87 | | 0.346170 |
| 1 1 | 4 4 | 88 | | 0.233421 |
| 1 1 | 6 4 | 90 | | -0.261392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.035859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.033496
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251791 6.851583
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.755002006138483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2156 %
Double Excitation Contribution (+/-): 0.8866 % / 1.8978 %
||T1||/||T2|| : 5.9088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.799879 |
| 1 1 | 2 4 | 86 | | -0.329010 |
| 1 1 | 3 4 | 87 | | 0.372681 |
| 1 1 | 4 4 | 88 | | -0.237508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.036329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.033373
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.413308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3298506942 8.9756939712
2 0.3357976609 9.1375191674
3 0.4120991971 11.2137895852
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.676942374733358
@@ 2 2 -106.670995408017561
@@ 2 3 -106.594693871798896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2953 %
Double Excitation Contribution : 7.7047 %
||T1||/||T2|| : 3.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.794098 |
| 2 1 | 2 4 | 47 | | -0.458395 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060856 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063914 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059148 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062852 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.079563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5061 %
Double Excitation Contribution : 7.4939 %
||T1||/||T2|| : 3.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.778001 |
| 1 2 | 2 1 | 62 | | -0.313854 |
| 1 2 | 3 1 | 63 | | 0.339427 |
| 1 2 | 4 1 | 64 | | -0.224141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.061585 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.055752 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.061591 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.065181 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.055255 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192360
Printed all double excitations greater than 0.054750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3059 %
Double Excitation Contribution : 7.6941 %
||T1||/||T2|| : 3.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.484682 |
| 2 1 | 2 4 | 47 | | 0.787468 |
| 2 1 | 4 4 | 49 | | 0.246452 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.062149 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.064807 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.056446 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.061998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
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= 0.412099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329848 8.975631
2 0.335796 9.137466
3 0.412097 11.213717
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.594696544001835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2953 %
Double Excitation Contribution : 7.7047 %
||T1||/||T2|| : 3.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.794096 |
| 2 1 | 2 4 | 47 | | -0.458390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060856 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.063914 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059147 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062852 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.079563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5061 %
Double Excitation Contribution : 7.4939 %
||T1||/||T2|| : 3.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.777998 |
| 1 2 | 2 1 | 62 | | -0.313853 |
| 1 2 | 3 1 | 63 | | 0.339426 |
| 1 2 | 4 1 | 64 | | -0.224140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.061584 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.055752 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.061590 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.065181 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.055255 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192360
Printed all double excitations greater than 0.054750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3059 %
Double Excitation Contribution : 7.6941 %
||T1||/||T2|| : 3.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.484676 |
| 2 1 | 2 4 | 47 | | 0.787471 |
| 2 1 | 4 4 | 49 | | 0.246453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.062149 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | 6648 | 0.064808 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | 6661 | 0.056447 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | 6663 | 0.061998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
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= 0.335796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329870 8.976224
2 0.335780 9.137033
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.671013284577015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4743 %
Double Excitation Contribution : 7.5257 %
||T1||/||T2|| : 3.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.794427 |
| 2 1 | 2 4 | 47 | | -0.458449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059522 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062964 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057778 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.061891 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.078106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.192327
Printed all double excitations greater than 0.054866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6561 %
Double Excitation Contribution : 7.3439 %
||T1||/||T2|| : 3.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.778227 |
| 1 2 | 2 1 | 62 | | -0.313885 |
| 1 2 | 3 1 | 63 | | 0.339404 |
| 1 2 | 4 1 | 64 | | -0.224121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 8 4 4 | 56 92 | 8610 | -0.060333 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.054643 |
| 2 1 1 1 | 3 9 1 4 | 3 93 | 8651 | 0.060803 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.064183 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | 0.054542 |
| 1 1 2 1 | 22 8 1 4 | 82 92 | 8636 | 0.073007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054199
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329868 8.976169
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.676924906235655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4869 %
Double Excitation Contribution : 7.5131 %
||T1||/||T2|| : 3.5086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.794465 |
| 2 1 | 2 4 | 47 | | -0.458497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059422 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062895 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.057678 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.061823 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.077998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.192340
Printed all double excitations greater than 0.054820
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3280488597 8.9266635618
2 0.3324274580 9.0458112808
3 0.4105208726 11.1708411914
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.678744209178973
@@ 2 2 -106.674365610938466
@@ 2 3 -106.596272196280552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2023 %
Double Excitation Contribution (+/-): 0.8307 % / 1.9669 %
||T1||/||T2|| : 5.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.197467 |
| 2 1 | 1 4 | 46 | | 0.794805 |
| 2 1 | 2 4 | 47 | | -0.478564 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5146 %
Double Excitation Contribution (+/-): 0.6852 % / 1.8002 %
||T1||/||T2|| : 6.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.774135 |
| 1 2 | 2 1 | 62 | | -0.335236 |
| 1 2 | 3 1 | 63 | | 0.339333 |
| 1 2 | 4 1 | 64 | | -0.250271 |
| 2 1 | 1 4 | 46 | | 0.214422 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0884 %
Double Excitation Contribution (+/-): 0.9251 % / 1.9865 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.515815 |
| 2 1 | 2 4 | 47 | | 0.793944 |
| 2 1 | 4 4 | 49 | | 0.262346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034127
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= 0.410521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328039 8.926392
2 0.332419 9.045575
3 0.410511 11.170563
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.596282415091551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2023 %
Double Excitation Contribution (+/-): 0.8308 % / 1.9669 %
||T1||/||T2|| : 5.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.197393 |
| 2 1 | 1 4 | 46 | | 0.794834 |
| 2 1 | 2 4 | 47 | | -0.478561 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5146 %
Double Excitation Contribution (+/-): 0.6852 % / 1.8002 %
||T1||/||T2|| : 6.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.774155 |
| 1 2 | 2 1 | 62 | | -0.335244 |
| 1 2 | 3 1 | 63 | | 0.339342 |
| 1 2 | 4 1 | 64 | | -0.250278 |
| 2 1 | 1 4 | 46 | | 0.214344 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0884 %
Double Excitation Contribution (+/-): 0.9251 % / 1.9865 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.515798 |
| 2 1 | 2 4 | 47 | | 0.793953 |
| 2 1 | 4 4 | 49 | | 0.262349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034127
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= 0.332419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328045 8.926554
2 0.332351 9.043726
Converged root to diff. 0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.674442235314075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2749 %
Double Excitation Contribution (+/-): 0.8068 % / 1.9182 %
||T1||/||T2|| : 5.9747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.198789 |
| 2 1 | 1 4 | 46 | | 0.794878 |
| 2 1 | 2 4 | 47 | | -0.478423 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5725 %
Double Excitation Contribution (+/-): 0.6665 % / 1.7611 %
||T1||/||T2|| : 6.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | 0.774254 |
| 1 2 | 2 1 | 62 | | -0.335295 |
| 1 2 | 3 1 | 63 | | 0.339327 |
| 1 2 | 4 1 | 64 | | -0.250329 |
| 2 1 | 1 4 | 46 | | 0.214994 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 22 8 1 4 | 82 92 | (-) 8636 | -0.034297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031161
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328063 8.927054
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.678729849448686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2790 %
Double Excitation Contribution (+/-): 0.8056 % / 1.9154 %
||T1||/||T2|| : 5.9792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 61 | | -0.198782 |
| 2 1 | 1 4 | 46 | | 0.794873 |
| 2 1 | 2 4 | 47 | | -0.478460 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.039051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032991
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.413308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3298506942 8.9756939712
2 0.3357976609 9.1375191674
3 0.4120991971 11.2137895852
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.676942374733358
@@ 3 2 -106.670995408017561
@@ 3 3 -106.594693871798881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2953 %
Double Excitation Contribution : 7.7047 %
||T1||/||T2|| : 3.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.794098 |
| 3 1 | 2 4 | 47 | | -0.458395 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059148 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062852 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060856 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063914 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.079563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5061 %
Double Excitation Contribution : 7.4939 %
||T1||/||T2|| : 3.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.778001 |
| 1 3 | 2 1 | 68 | | -0.313854 |
| 1 3 | 3 1 | 69 | | 0.339427 |
| 1 3 | 4 1 | 70 | | -0.224141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.065181 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.055255 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073728 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.061585 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.055752 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.061591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192360
Printed all double excitations greater than 0.054750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3059 %
Double Excitation Contribution : 7.6941 %
||T1||/||T2|| : 3.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.484682 |
| 3 1 | 2 4 | 47 | | 0.787468 |
| 3 1 | 4 4 | 49 | | 0.246452 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.056446 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.061998 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.062149 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.064807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
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= 0.412099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329848 8.975631
2 0.335796 9.137466
3 0.412097 11.213717
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.594696544001835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2953 %
Double Excitation Contribution : 7.7047 %
||T1||/||T2|| : 3.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.794096 |
| 3 1 | 2 4 | 47 | | -0.458390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059147 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.062852 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060856 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.063914 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.079563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.192141
Printed all double excitations greater than 0.055515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5061 %
Double Excitation Contribution : 7.4939 %
||T1||/||T2|| : 3.5134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.777998 |
| 1 3 | 2 1 | 68 | | -0.313853 |
| 1 3 | 3 1 | 69 | | 0.339426 |
| 1 3 | 4 1 | 70 | | -0.224140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.065181 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.055255 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073728 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.061584 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.055752 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.061590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.192360
Printed all double excitations greater than 0.054750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3059 %
Double Excitation Contribution : 7.6941 %
||T1||/||T2|| : 3.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.484676 |
| 3 1 | 2 4 | 47 | | 0.787471 |
| 3 1 | 4 4 | 49 | | 0.246453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.073171 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | 6646 | 0.056447 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | 6648 | 0.061998 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | 6661 | 0.062149 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | 6663 | 0.064808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192152
Printed all double excitations greater than 0.055477
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= 0.335796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329870 8.976224
2 0.335780 9.137033
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.671013284577000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4743 %
Double Excitation Contribution : 7.5257 %
||T1||/||T2|| : 3.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.794427 |
| 3 1 | 2 4 | 47 | | -0.458449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057778 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.061891 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059522 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062964 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.078106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.192327
Printed all double excitations greater than 0.054866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6561 %
Double Excitation Contribution : 7.3439 %
||T1||/||T2|| : 3.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.778227 |
| 1 3 | 2 1 | 68 | | -0.313885 |
| 1 3 | 3 1 | 69 | | 0.339404 |
| 1 3 | 4 1 | 70 | | -0.224121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.064183 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | 0.054542 |
| 3 1 1 1 | 9 18 1 4 | 9 102 | 9503 | 0.073007 |
| 4 1 2 1 | 2 17 1 4 | 62 101 | 9462 | -0.060333 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.054643 |
| 1 1 3 1 | 22 17 1 4 | 88 101 | 9488 | 0.060803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054199
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.329870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.329868 8.976169
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.676924906235655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4869 %
Double Excitation Contribution : 7.5131 %
||T1||/||T2|| : 3.5086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.794465 |
| 3 1 | 2 4 | 47 | | -0.458497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.057678 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | 6506 | 0.061823 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059422 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | 6521 | 0.062895 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.077998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.192340
Printed all double excitations greater than 0.054820
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3280488597 8.9266635602
2 0.3324274579 9.0458112800
3 0.4105208727 11.1708411923
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.678744209240222
@@ 3 2 -106.674365610968664
@@ 3 3 -106.596272196246389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2023 %
Double Excitation Contribution (+/-): 0.8307 % / 1.9669 %
||T1||/||T2|| : 5.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.197467 |
| 3 1 | 1 4 | 46 | | 0.794805 |
| 3 1 | 2 4 | 47 | | -0.478564 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5146 %
Double Excitation Contribution (+/-): 0.6852 % / 1.8002 %
||T1||/||T2|| : 6.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.774135 |
| 1 3 | 2 1 | 68 | | -0.335236 |
| 1 3 | 3 1 | 69 | | 0.339333 |
| 1 3 | 4 1 | 70 | | -0.250271 |
| 3 1 | 1 4 | 46 | | 0.214422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0884 %
Double Excitation Contribution (+/-): 0.9251 % / 1.9865 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.515815 |
| 3 1 | 2 4 | 47 | | 0.793944 |
| 3 1 | 4 4 | 49 | | 0.262346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034127
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= 0.410521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328039 8.926392
2 0.332419 9.045575
3 0.410511 11.170563
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.596282415059221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2023 %
Double Excitation Contribution (+/-): 0.8308 % / 1.9669 %
||T1||/||T2|| : 5.8944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.197393 |
| 3 1 | 1 4 | 46 | | 0.794834 |
| 3 1 | 2 4 | 47 | | -0.478561 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.197182
Printed all double excitations greater than 0.033453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5146 %
Double Excitation Contribution (+/-): 0.6852 % / 1.8002 %
||T1||/||T2|| : 6.2638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.774155 |
| 1 3 | 2 1 | 68 | | -0.335244 |
| 1 3 | 3 1 | 69 | | 0.339342 |
| 1 3 | 4 1 | 70 | | -0.250278 |
| 3 1 | 1 4 | 46 | | 0.214344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197499
Printed all double excitations greater than 0.031530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0884 %
Double Excitation Contribution (+/-): 0.9251 % / 1.9865 %
||T1||/||T2|| : 5.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.515798 |
| 3 1 | 2 4 | 47 | | 0.793953 |
| 3 1 | 4 4 | 49 | | 0.262349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.037039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034127
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= 0.332419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328045 8.926554
2 0.332351 9.043726
Converged root to diff. 0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.674442235252471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2749 %
Double Excitation Contribution (+/-): 0.8068 % / 1.9182 %
||T1||/||T2|| : 5.9747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.198789 |
| 3 1 | 1 4 | 46 | | 0.794878 |
| 3 1 | 2 4 | 47 | | -0.478423 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.197256
Printed all double excitations greater than 0.033015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5725 %
Double Excitation Contribution (+/-): 0.6665 % / 1.7611 %
||T1||/||T2|| : 6.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | 0.774254 |
| 1 3 | 2 1 | 68 | | -0.335295 |
| 1 3 | 3 1 | 69 | | 0.339327 |
| 1 3 | 4 1 | 70 | | -0.250329 |
| 3 1 | 1 4 | 46 | | 0.214994 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 18 1 4 | 9 102 | (-) 9503 | -0.034297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031161
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.328063 8.927054
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.678729849444153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2790 %
Double Excitation Contribution (+/-): 0.8056 % / 1.9154 %
||T1||/||T2|| : 5.9792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 67 | | -0.198782 |
| 3 1 | 1 4 | 46 | | 0.794873 |
| 3 1 | 2 4 | 47 | | -0.478460 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.039051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.197260
Printed all double excitations greater than 0.032991
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.471944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4083445242 11.1116197369
2 0.4099006341 11.1539636437
3 0.4705980559 12.8056245089
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.598448544755087
@@ 4 2 -106.596892434762893
@@ 4 3 -106.536195012962196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8506 %
Double Excitation Contribution : 7.1494 %
||T1||/||T2|| : 3.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577848 |
| 2 3 | 2 1 | 41 | | -0.329196 |
| 3 2 | 1 1 | 25 | | 0.577848 |
| 3 2 | 2 1 | 26 | | -0.329196 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013287 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013287 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014956 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014822 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014822 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014956 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011059 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012056 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015181 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015919 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011266 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024774 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045907 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.042132 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050988 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023090 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037097 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030087 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011338 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011530 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.023304 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014950 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024340 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019119 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.026021 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017915 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011980 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021162 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023566 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011954 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048370 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014154 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027235 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015819 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018646 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010812 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012124 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023090 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037097 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030087 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014950 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024340 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.019119 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.026021 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017915 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011980 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.021162 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.023566 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011954 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023509 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041617 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.037352 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043719 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019993 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029602 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023941 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014890 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011059 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012056 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023509 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041617 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037352 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043719 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014655 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026083 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021918 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029432 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011410 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021692 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015456 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.048370 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014154 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027235 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015819 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018646 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010812 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012124 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014655 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026083 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021918 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029432 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011410 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021692 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015456 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015181 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015919 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011266 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019993 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029602 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023941 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024774 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045907 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.042132 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050988 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011338 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011530 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023304 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192718
Printed all double excitations greater than 0.010695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0268 %
Double Excitation Contribution : 6.9732 %
||T1||/||T2|| : 3.6525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.580485 |
| 2 3 | 2 1 | 41 | | -0.326378 |
| 3 2 | 1 1 | 25 | | -0.580485 |
| 3 2 | 2 1 | 26 | | 0.326378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013357 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013357 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015050 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015050 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015050 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015050 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011049 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012098 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015212 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015981 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011297 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.023484 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.045197 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041948 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050822 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023115 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037096 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.030129 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.011290 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.011431 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.023043 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014544 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.023728 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018828 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025628 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017886 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012006 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021276 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023679 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012043 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048599 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014192 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027346 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015884 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018728 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010846 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012169 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023115 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037096 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030129 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014544 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023728 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018828 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025628 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017886 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012006 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.021276 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023679 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.012043 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.023484 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041665 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.037471 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043891 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020090 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029777 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024098 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014735 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011049 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012098 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023484 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041665 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037471 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043891 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011013 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.023728 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020765 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028379 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011096 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021193 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015129 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.048599 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014192 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027346 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.015884 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018728 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010846 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012169 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011013 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.023728 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020765 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028379 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011096 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021193 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015129 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015212 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015981 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011297 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020090 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029777 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024098 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023484 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045197 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041948 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050822 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011290 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011431 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023043 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192901
Printed all double excitations greater than 0.010563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2436 %
Double Excitation Contribution : 7.7564 %
||T1||/||T2|| : 3.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.953251 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.062256 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.069093 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.062298 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.075600 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.069093 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.091684 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.062298 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.075600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055701
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= 0.470598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408342 11.111555
2 0.409901 11.153964
3 0.470595 12.805532
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.536198400437442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8506 %
Double Excitation Contribution : 7.1494 %
||T1||/||T2|| : 3.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577848 |
| 2 3 | 2 1 | 41 | | -0.329196 |
| 3 2 | 1 1 | 25 | | 0.577848 |
| 3 2 | 2 1 | 26 | | -0.329196 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013287 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013287 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014956 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014822 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014822 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014956 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011059 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012056 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015181 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015919 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011266 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024774 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045907 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.042132 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050988 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023090 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037097 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030087 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011338 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011530 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.023304 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014950 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024340 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.019119 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.026021 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017915 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011980 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021162 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023566 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011954 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048370 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014154 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027235 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015819 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018646 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010812 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012124 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023090 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037097 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030087 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014950 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024340 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.019119 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.026021 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017915 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011980 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.021162 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.023566 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011954 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023509 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.041617 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.037352 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043719 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019993 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029602 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023941 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014890 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011059 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012056 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023509 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041617 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037352 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043719 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014655 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.026083 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021918 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029432 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011410 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021692 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015456 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.048370 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014154 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027235 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015819 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018646 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010812 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012124 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014655 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.026083 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021918 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029432 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011410 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021692 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015456 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015181 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015919 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011266 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019993 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029602 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023941 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024774 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045907 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.042132 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050988 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011338 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011530 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023304 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192718
Printed all double excitations greater than 0.010695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0295 %
Double Excitation Contribution : 6.9705 %
||T1||/||T2|| : 3.6532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.580499 |
| 2 3 | 2 1 | 41 | | -0.326373 |
| 3 2 | 1 1 | 25 | | -0.580499 |
| 3 2 | 2 1 | 26 | | 0.326373 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013357 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013357 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015050 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015050 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015050 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015050 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.011046 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012095 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015210 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015980 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011297 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.023475 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.045182 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041936 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050816 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023111 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037096 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.030130 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.011286 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.011428 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.023037 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014539 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.023721 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018824 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025623 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017884 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012006 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.021264 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023669 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.012036 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.048582 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014188 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027341 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015883 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018728 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010846 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012170 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023111 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037096 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030130 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014539 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023721 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018824 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025623 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017884 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012006 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.021264 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023669 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.012036 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.023475 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041653 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.037460 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043884 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020088 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029778 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024099 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014732 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011046 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012095 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023475 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041653 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037460 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043884 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.011010 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.023721 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020760 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028372 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011094 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021190 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015128 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.048582 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014188 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027341 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.015883 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018728 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010846 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012170 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.011010 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.023721 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020760 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028372 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011094 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021190 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015128 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015210 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015980 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011297 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020088 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029778 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024099 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023475 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045182 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041936 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050816 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011286 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011428 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.023037 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.192904
Printed all double excitations greater than 0.010561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2436 %
Double Excitation Contribution : 7.7564 %
||T1||/||T2|| : 3.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.953251 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.062256 |
| 4 1 1 1 | 6 22 4 2 | 24 50 | 11506 | 0.069093 |
| 3 1 2 1 | 1 22 1 2 | 25 50 | 11507 | 0.062298 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | 11508 | 0.075600 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | 11521 | 0.069093 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.091684 |
| 2 1 3 1 | 1 22 1 2 | 40 50 | 11522 | 0.062298 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | 11523 | 0.075600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192087
Printed all double excitations greater than 0.055701
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= 0.409901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408321 11.110970
2 0.409870 11.153140
Converged root to diff. 0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.596922691913989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9658 %
Double Excitation Contribution : 7.0342 %
||T1||/||T2|| : 3.6354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.578299 |
| 2 3 | 2 1 | 41 | | -0.329281 |
| 3 2 | 1 1 | 25 | | 0.578299 |
| 3 2 | 2 1 | 26 | | -0.329281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013282 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013282 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014951 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014817 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014817 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014951 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011003 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012006 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015143 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015916 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011282 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024429 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045345 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.041716 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050592 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023023 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037018 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030082 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011074 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011271 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022970 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014809 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024085 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.018926 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025827 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017860 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011974 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.020559 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.022975 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011645 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.047601 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014046 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027086 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015779 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018591 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010819 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012152 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023023 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037018 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030082 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014809 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024085 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018926 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025827 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017860 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011974 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.020559 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.022975 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011645 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023123 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040993 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.036897 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043286 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019914 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029515 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023935 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014815 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011003 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012006 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023123 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040993 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.036897 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043286 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014530 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025846 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021737 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029247 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011380 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021642 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015448 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.047601 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014046 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027086 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015779 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018591 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010819 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012152 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014530 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025846 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021737 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029247 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011380 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021642 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015448 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015143 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015916 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011282 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019914 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029515 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023935 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024429 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045345 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041716 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050592 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011074 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011271 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022970 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192838
Printed all double excitations greater than 0.010609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1435 %
Double Excitation Contribution : 6.8565 %
||T1||/||T2|| : 3.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.580942 |
| 2 3 | 2 1 | 41 | | -0.326453 |
| 3 2 | 1 1 | 25 | | -0.580942 |
| 3 2 | 2 1 | 26 | | 0.326453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | 0.013352 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013352 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | -0.015046 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.015046 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.015046 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.015046 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | -0.010990 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | 0.012046 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | -0.015173 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | -0.015977 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | 0.011313 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | 0.023088 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | -0.044610 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.041523 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | -0.050423 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | 0.023046 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | 0.037020 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.030126 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | -0.011032 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | 0.011177 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.022717 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014395 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.023462 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | 0.018633 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.025429 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.017832 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.012001 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.020668 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.023085 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011729 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.047825 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014086 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027195 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015844 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018674 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010856 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012198 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023046 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037020 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030126 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014395 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.023462 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018633 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025429 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017832 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.012001 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.020668 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | -0.023085 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.011729 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | 0.023088 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | -0.041033 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.037008 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | -0.043455 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | 0.020010 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | 0.029695 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | -0.024094 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.014661 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.010990 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012046 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023088 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.041033 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.037008 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043455 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.010818 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.023462 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.020579 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.028189 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011066 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021141 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015121 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.047825 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | 0.014086 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | 0.027195 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | -0.015844 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.018674 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | -0.010856 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | -0.012198 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.010818 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.023462 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | 0.020579 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.028189 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.011066 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.021141 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.015121 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015173 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015977 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011313 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.020010 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029695 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.024094 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.023088 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.044610 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041523 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050423 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011032 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011177 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022717 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193022
Printed all double excitations greater than 0.010474
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408322 11.111012
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.598470865581859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9689 %
Double Excitation Contribution : 7.0311 %
||T1||/||T2|| : 3.6363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.578302 |
| 2 3 | 2 1 | 41 | | -0.329293 |
| 3 2 | 1 1 | 25 | | 0.578302 |
| 3 2 | 2 1 | 26 | | -0.329293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | 2875 | -0.013281 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | 5107 | -0.013281 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.014951 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | -0.014816 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | -0.014816 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.014951 |
| 4 1 1 1 | 6 9 2 3 | 12 65 | 12304 | 0.011000 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | 12306 | -0.012002 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | 12308 | 0.015140 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.015912 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | 12315 | -0.011280 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.024423 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.045332 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.041704 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.050581 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.023020 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | 12364 | -0.037015 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.030079 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | 12471 | 0.011066 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | 12472 | -0.011265 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | 0.022963 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | 0.014804 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | -0.024079 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.018923 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | -0.025822 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | 0.017859 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | -0.011972 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.020546 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.022964 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.011637 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.047584 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.014042 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | 14470 | -0.027080 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | 14471 | 0.015777 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | -0.018588 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.010817 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | 14474 | 0.012150 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.023020 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | 14509 | -0.037015 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.030079 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | 0.014804 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | -0.024079 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.018923 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | -0.025822 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | 0.017859 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | -0.011972 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.020546 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.022964 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.011637 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.023112 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.040980 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.036885 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.043277 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.019911 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | 12379 | -0.029513 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.023932 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | 0.014811 |
| 3 1 2 1 | 12 20 1 4 | 36 104 | 14434 | 0.011000 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | 14436 | -0.012002 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.023112 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.040980 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.036885 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.043277 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | 0.014529 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | -0.025841 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.021732 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | -0.029241 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | 0.011379 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | 0.021639 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | -0.015446 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.047584 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.014042 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | 12340 | -0.027080 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | 12341 | 0.015777 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | -0.018588 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.010817 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | 12344 | 0.012150 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | 0.014529 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | -0.025841 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.021732 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | -0.029241 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | 0.011379 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | 0.021639 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | -0.015446 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | 14438 | 0.015140 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.015912 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | 14445 | -0.011280 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.019911 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | 14494 | -0.029513 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.023932 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.024423 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.045332 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.041704 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.050581 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | 14601 | 0.011066 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | 14602 | -0.011265 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | 0.022963 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | 0.014811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.010606
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.472202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4051473481 11.0246201506
2 0.4095070309 11.1432531553
3 0.4709563570 12.8153743775
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.601645720818539
@@ 4 2 -106.597286037983267
@@ 4 3 -106.535836711871340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6117 %
Double Excitation Contribution (+/-): 0.6455 % / 1.7428 %
||T1||/||T2|| : 6.3930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577316 |
| 2 3 | 2 1 | 41 | | -0.352199 |
| 3 2 | 1 1 | 25 | | 0.577316 |
| 3 2 | 2 1 | 26 | | -0.352199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006625 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006625 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007365 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007472 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007472 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007365 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006583 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007555 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007937 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011593 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022364 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020784 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025248 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011493 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018507 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015031 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011190 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012410 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010782 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006201 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009283 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009183 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013054 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007994 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009369 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006382 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010059 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010571 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011077 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011751 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022052 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024085 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006576 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007041 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012244 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013589 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006638 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007872 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007688 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009301 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011493 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018507 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015031 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012933 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010782 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009283 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013054 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009369 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006382 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.010059 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010571 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.011077 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011751 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010249 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012933 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019780 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.015216 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018210 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017844 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021444 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008753 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009906 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012302 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014690 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010053 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011919 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007181 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007953 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010249 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019780 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018210 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021444 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012613 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011197 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015198 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011542 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008328 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.022052 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.024085 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006576 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007041 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012244 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013589 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006638 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007872 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007688 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009301 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012613 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011197 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015198 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011542 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008328 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006583 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007555 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009906 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014690 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011919 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011593 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022364 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020784 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025248 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.011190 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012410 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007181 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007953 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015216 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006201 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008753 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012302 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007994 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017844 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009183 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.006182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4990 %
Double Excitation Contribution (+/-): 0.6794 % / 1.8217 %
||T1||/||T2|| : 6.2437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592706 |
| 2 3 | 2 1 | 41 | | -0.335909 |
| 3 2 | 1 1 | 25 | | -0.592706 |
| 3 2 | 2 1 | 26 | | 0.335909 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006829 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006829 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007597 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007597 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007597 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007597 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006785 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007778 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008157 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012661 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023502 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021609 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.026162 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011862 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019076 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015477 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010666 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011862 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010518 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008919 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009343 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012609 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008125 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008883 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010374 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010890 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011426 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012115 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022724 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024820 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006775 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007244 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012579 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013966 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006839 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008107 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007909 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009562 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011862 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.019076 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015477 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013804 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010518 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008919 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012609 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008883 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.010374 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.010890 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.011426 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012115 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010635 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013804 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020459 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016057 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018814 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018782 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.022063 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009260 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010191 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012900 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015037 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010498 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012201 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006844 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007596 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010635 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020459 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018814 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.022063 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007366 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013160 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011183 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014971 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011182 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007997 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.022724 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.024820 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006775 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007244 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012579 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013966 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006839 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008107 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007909 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009562 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007366 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013160 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011183 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014971 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011182 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007997 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006785 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007778 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008157 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010191 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015037 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012201 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012661 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023502 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021609 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.026162 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010666 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011862 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006844 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007596 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016057 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009260 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012900 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008125 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018782 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009343 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.006326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0076 %
Double Excitation Contribution (+/-): 0.9550 % / 2.0374 %
||T1||/||T2|| : 5.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.976945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.035795 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.038878 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.035795 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.046823 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
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= 0.470956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405137 11.024346
2 0.409497 11.142975
3 0.470944 12.815025
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.535849564337198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6117 %
Double Excitation Contribution (+/-): 0.6455 % / 1.7428 %
||T1||/||T2|| : 6.3930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577316 |
| 2 3 | 2 1 | 41 | | -0.352199 |
| 3 2 | 1 1 | 25 | | 0.577316 |
| 3 2 | 2 1 | 26 | | -0.352199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006625 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006625 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007365 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007472 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007472 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007365 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006583 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007555 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007937 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011593 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022364 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020784 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025248 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011493 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018507 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015031 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011190 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012410 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010782 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.006201 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009283 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009183 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.013054 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007994 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009369 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006382 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010059 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010571 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011077 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011751 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022052 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024085 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006576 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007041 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012244 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013589 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006638 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007872 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007688 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009301 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011493 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018507 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015031 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012933 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010782 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009283 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.013054 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009369 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006382 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.010059 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010571 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.011077 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011751 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010249 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012933 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019780 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.015216 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.018210 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017844 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021444 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008753 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009906 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012302 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014690 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010053 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011919 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007181 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007953 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010249 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019780 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018210 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021444 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012613 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011197 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015198 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011542 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008328 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.022052 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.024085 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006576 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007041 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012244 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013589 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006638 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007872 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007688 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009301 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012613 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011197 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015198 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011542 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008328 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006583 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007555 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007937 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009906 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014690 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011919 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011593 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022364 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020784 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025248 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.011190 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012410 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007181 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007953 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015216 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006201 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008753 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012302 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007994 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017844 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009183 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197597
Printed all double excitations greater than 0.006182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4990 %
Double Excitation Contribution (+/-): 0.6794 % / 1.8217 %
||T1||/||T2|| : 6.2437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592706 |
| 2 3 | 2 1 | 41 | | -0.335909 |
| 3 2 | 1 1 | 25 | | -0.592706 |
| 3 2 | 2 1 | 26 | | 0.335909 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006829 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006829 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007597 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007597 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007597 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007597 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006785 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007778 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008157 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012661 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023502 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021609 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.026162 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011862 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019076 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015477 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010666 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011862 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010518 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008919 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009343 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012609 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008125 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008883 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010374 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010890 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011426 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.012115 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022724 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024820 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006775 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007244 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012579 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013966 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006839 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008107 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007909 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009562 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011862 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.019076 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015477 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013804 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010518 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008919 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012609 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008883 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.010374 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.010890 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.011426 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.012115 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010635 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013804 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020459 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016057 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018814 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018782 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.022063 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009260 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010191 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012900 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.015037 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010498 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012201 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006844 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007596 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010635 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020459 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018814 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.022063 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007366 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013160 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011183 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014971 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011182 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007997 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.022724 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.024820 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006775 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007244 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012579 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013966 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006839 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008107 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007909 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009562 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007366 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013160 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011183 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014971 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011182 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007997 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006785 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007778 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008157 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010191 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.015037 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012201 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012661 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023502 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021609 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.026162 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010666 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011862 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006844 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007596 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.016057 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009260 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012900 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008125 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018782 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009343 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.006326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0076 %
Double Excitation Contribution (+/-): 0.9550 % / 2.0374 %
||T1||/||T2|| : 5.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.976945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 22 4 2 | 24 50 | (-) 11506 | -0.035795 |
| 3 1 2 1 | 2 22 1 2 | 26 50 | (-) 11508 | -0.038878 |
| 3 1 2 1 | 15 22 1 2 | 39 50 | (-) 11521 | -0.035795 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.046823 |
| 2 1 3 1 | 2 22 1 2 | 41 50 | (-) 11523 | -0.038878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
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= 0.409497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405095 11.023191
2 0.409473 11.142322
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.597320261587328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6576 %
Double Excitation Contribution (+/-): 0.6303 % / 1.7121 %
||T1||/||T2|| : 6.4569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577513 |
| 2 3 | 2 1 | 41 | | -0.352209 |
| 3 2 | 1 1 | 25 | | 0.577513 |
| 3 2 | 2 1 | 26 | | -0.352209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006620 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006620 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007359 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007466 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007466 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007359 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006558 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007533 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007932 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011390 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022061 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020564 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025036 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011454 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018460 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015023 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.011007 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012236 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010628 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009179 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009090 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012946 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007963 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009339 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006379 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009721 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010267 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010748 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011452 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021641 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023693 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006521 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006989 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012161 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013510 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006615 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007849 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007658 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009270 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011454 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018460 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015023 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012691 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010628 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009179 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012946 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009339 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006379 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009721 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010267 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010748 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011452 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010024 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012691 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019450 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014988 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017974 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017623 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021218 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008706 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009863 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012253 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014642 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010046 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011911 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007140 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007913 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010024 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019450 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017974 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021218 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012462 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011093 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015091 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011513 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008322 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.021641 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.023693 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006521 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006989 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012161 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013510 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006615 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007849 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007658 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009270 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012462 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011093 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015091 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011513 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008322 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006558 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007533 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007932 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009863 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014642 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011911 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011390 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022061 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020564 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025036 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.011007 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012236 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007140 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007913 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014988 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008706 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012253 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007963 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017623 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009090 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.006122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5470 %
Double Excitation Contribution (+/-): 0.6631 % / 1.7898 %
||T1||/||T2|| : 6.3061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.592935 |
| 2 3 | 2 1 | 41 | | -0.335884 |
| 3 2 | 1 1 | 25 | | -0.592935 |
| 3 2 | 2 1 | 26 | | 0.335884 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.006823 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006823 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007590 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007590 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007590 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007590 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | -0.006759 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007755 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.008153 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012472 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.023200 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021383 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.025947 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.011822 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.019029 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.015470 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010487 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011688 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010375 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.008819 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.009252 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.012505 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.008092 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.008852 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.010024 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010572 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.011086 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011804 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.022297 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.024410 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006717 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007190 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012493 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013882 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006816 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.008083 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007879 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009531 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011822 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.019029 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015470 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013550 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010375 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.008819 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012505 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.008852 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.010024 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.010572 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.011086 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.011804 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.010406 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | -0.013550 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.020122 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.015816 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018569 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.018555 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.021831 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009210 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.010146 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.012852 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.014988 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.010491 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.012194 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006802 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007555 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010406 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020122 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018569 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021831 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007295 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013028 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011083 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.014868 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011153 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.007991 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.022297 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.024410 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.006717 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.007190 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.012493 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.013882 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | -0.006816 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | 0.008083 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007879 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009531 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007295 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.013028 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.011083 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.014868 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.011153 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.007991 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006759 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007755 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.008153 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010146 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014988 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012194 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012472 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023200 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.021383 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025947 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010487 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011688 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.006802 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007555 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.015816 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009210 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012852 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.008092 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.018555 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009252 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.006265
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405103 11.023400
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.601690563608742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6608 %
Double Excitation Contribution (+/-): 0.6293 % / 1.7099 %
||T1||/||T2|| : 6.4615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.577515 |
| 2 3 | 2 1 | 41 | | -0.352224 |
| 3 2 | 1 1 | 25 | | 0.577515 |
| 3 2 | 2 1 | 26 | | -0.352224 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006619 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006619 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007358 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007466 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007466 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007358 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (+) 12308 | 0.006554 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007529 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.007929 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011374 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022040 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.020547 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.025020 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.011450 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.018456 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015020 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.010998 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012227 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.010619 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.009173 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | -0.009082 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.012938 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.007960 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.009337 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.006377 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.009706 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.010251 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | 0.010734 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.011437 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.021618 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.023668 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006514 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.006979 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.012154 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.013503 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (+) 14471 | 0.006613 |
| 4 1 1 1 | 1 21 4 4 | 19 105 | (-) 14471 | -0.007847 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007655 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009267 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.011450 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.018456 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015020 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.012676 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.010619 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.009173 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.012938 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.009337 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.006377 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.009706 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.010251 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.010734 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.011437 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010011 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012676 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.019428 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014971 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.017956 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.017609 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.021203 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008702 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.009859 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.012249 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.014638 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010043 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011908 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.007136 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.007909 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010011 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.019428 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.017956 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.021203 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.012453 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.011087 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.015085 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.011510 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.008320 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.021618 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.023668 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006514 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.006979 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.012154 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.013503 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (+) 12341 | 0.006613 |
| 2 1 3 1 | 10 9 1 3 | 49 65 | (-) 12341 | -0.007847 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007655 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009267 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.012453 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.011087 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.015085 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.011510 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.008320 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (+) 14438 | 0.006554 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007529 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.007929 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.009859 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.014638 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011908 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.011374 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022040 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.020547 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.025020 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.010998 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012227 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | 0.007136 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.007909 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014971 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008702 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.012249 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.007960 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.017609 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | 0.009082 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.006118
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.6878935122
Total MP2 energy: -106.9969173991
Total CC2 energy: -107.0004011778
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2219334 | 6.03912 | 48708.760 | 92.85 |
| ^1A1 | 2 | 0.3029603 | 8.24397 | 66492.093 | 92.84 |
| ^1A1 | 3 | 0.3507212 | 9.54361 | 76974.410 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2205359 | 6.00109 | 48402.028 | 97.40 |
| ^3A1 | 2 | 0.3001907 | 8.16860 | 65884.243 | 97.26 |
| ^3A1 | 3 | 0.3499959 | 9.52387 | 76815.227 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2949298 | 8.02545 | 64729.607 | 92.82 |
| ^1B1 | 2 | 0.3097741 | 8.42938 | 67987.558 | 93.32 |
| ^1B1 | 3 | 0.3750558 | 10.20579 | 82315.225 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2938168 | 7.99516 | 64485.331 | 97.25 |
| ^3B1 | 2 | 0.3078748 | 8.37770 | 67570.707 | 97.71 |
| ^3B1 | 3 | 0.3737048 | 10.16902 | 82018.719 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2949298 | 8.02545 | 64729.607 | 92.82 |
| ^1B2 | 2 | 0.3097741 | 8.42938 | 67987.558 | 93.32 |
| ^1B2 | 3 | 0.3750558 | 10.20579 | 82315.225 | 92.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2938168 | 7.99516 | 64485.331 | 97.25 |
| ^3B2 | 2 | 0.3078748 | 8.37770 | 67570.707 | 97.71 |
| ^3B2 | 3 | 0.3737048 | 10.16902 | 82018.719 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3806242 | 10.35731 | 83537.351 | 93.32 |
| ^1A2 | 2 | 0.3819115 | 10.39234 | 83819.874 | 93.48 |
| ^1A2 | 3 | 0.4358977 | 11.86138 | 95668.494 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3785215 | 10.30009 | 83075.864 | 97.63 |
| ^3A2 | 2 | 0.3816321 | 10.38474 | 83758.571 | 97.52 |
| ^3A2 | 3 | 0.4363483 | 11.87364 | 95767.386 | 97.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7784677333
2 ^1A1 -106.6974409096
3 ^1A1 -106.6496799574
1 ^3A1 -106.7798653116
2 ^3A1 -106.7002104780
3 ^3A1 -106.6504052493
1 ^1B1 -106.7054713844
2 ^1B1 -106.6906270693
3 ^1B1 -106.6253454130
1 ^3B1 -106.7065843888
2 ^3B1 -106.6925263822
3 ^3B1 -106.6266963954
1 ^1B2 -106.7054713844
2 ^1B2 -106.6906270693
3 ^1B2 -106.6253454130
1 ^3B2 -106.7065843888
2 ^3B2 -106.6925263822
3 ^3B2 -106.6266963954
1 ^1A2 -106.6197769956
2 ^1A2 -106.6184897268
3 ^1A2 -106.5645034432
1 ^3A2 -106.6218796865
2 ^3A2 -106.6187690424
3 ^3A2 -106.5640528568
Total SCF energy: -106.6878935122
Total RSTAR energy: -107.0004011778
Total CCSD energy: -106.9986697250
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2571923 | 6.99856 | 56447.186 | 95.51 |
| ^1A1 | 2 | 0.3412067 | 9.28471 | 74886.205 | 95.62 |
| ^1A1 | 3 | 0.3940038 | 10.72139 | 86473.845 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2524201 | 6.86870 | 55399.805 | 98.46 |
| ^3A1 | 2 | 0.3358967 | 9.14021 | 73720.806 | 98.48 |
| ^3A1 | 3 | 0.3921200 | 10.67013 | 86060.395 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3305649 | 8.99513 | 72550.602 | 95.64 |
| ^1B1 | 2 | 0.3359947 | 9.14288 | 73742.309 | 95.48 |
| ^1B1 | 3 | 0.4133076 | 11.24667 | 90710.524 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3284351 | 8.93717 | 72083.178 | 98.50 |
| ^3B1 | 2 | 0.3313389 | 9.01619 | 72720.489 | 98.58 |
| ^3B1 | 3 | 0.4115330 | 11.19838 | 90321.058 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3305649 | 8.99513 | 72550.602 | 95.64 |
| ^1B2 | 2 | 0.3359947 | 9.14288 | 73742.309 | 95.48 |
| ^1B2 | 3 | 0.4133076 | 11.24667 | 90710.524 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3284351 | 8.93717 | 72083.178 | 98.50 |
| ^3B2 | 2 | 0.3313389 | 9.01619 | 72720.489 | 98.58 |
| ^3B2 | 3 | 0.4115330 | 11.19838 | 90321.058 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4076367 | 11.09236 | 89465.921 | 95.62 |
| ^1A2 | 2 | 0.4091276 | 11.13293 | 89793.137 | 95.81 |
| ^1A2 | 3 | 0.4719437 | 12.84224 | 103579.670 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4037981 | 10.98790 | 88623.428 | 98.64 |
| ^3A2 | 2 | 0.4086134 | 11.11894 | 89680.280 | 98.57 |
| ^3A2 | 3 | 0.4722017 | 12.84926 | 103636.295 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7414774197
2 ^1A1 -106.6574630649
3 ^1A1 -106.6046658944
1 ^3A1 -106.7462496364
2 ^3A1 -106.6627730142
3 ^3A1 -106.6065497117
1 ^1B1 -106.6681048561
2 ^1B1 -106.6626750390
3 ^1B1 -106.5853621647
1 ^3B1 -106.6702345987
2 ^3B1 -106.6673307925
3 ^3B1 -106.5871367007
1 ^1B2 -106.6681048561
2 ^1B2 -106.6626750390
3 ^1B2 -106.5853621647
1 ^3B2 -106.6702345990
2 ^3B2 -106.6673307925
3 ^3B2 -106.5871367005
1 ^1A2 -106.5910329924
2 ^1A2 -106.5895420858
3 ^1A2 -106.5267260180
1 ^3A2 -106.5948716712
2 ^3A2 -106.5900562984
3 ^3A2 -106.5264680168
Total SCF energy: -106.6878935122
Total RSTAR energy: -106.9986697250
Total CC3 energy: -107.0067930689
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2551987 | 6.94431 | 56009.642 | 92.14 |
| ^1A1 | 2 | 0.3399599 | 9.25078 | 74612.582 | 92.35 |
| ^1A1 | 3 | 0.3922866 | 10.67466 | 86096.953 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2517911 | 6.85158 | 55261.750 | 97.22 |
| ^3A1 | 2 | 0.3357018 | 9.13491 | 73678.033 | 97.20 |
| ^3A1 | 3 | 0.3909429 | 10.63810 | 85802.043 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3298682 | 8.97617 | 72397.693 | 92.49 |
| ^1B1 | 2 | 0.3357798 | 9.13703 | 73695.144 | 92.66 |
| ^1B1 | 3 | 0.4120965 | 11.21372 | 90444.732 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3280632 | 8.92705 | 72001.553 | 97.28 |
| ^3B1 | 2 | 0.3323508 | 9.04373 | 72942.576 | 97.57 |
| ^3B1 | 3 | 0.4105107 | 11.17056 | 90096.674 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3298682 | 8.97617 | 72397.693 | 92.49 |
| ^1B2 | 2 | 0.3357798 | 9.13703 | 73695.144 | 92.66 |
| ^1B2 | 3 | 0.4120965 | 11.21372 | 90444.732 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3280632 | 8.92705 | 72001.553 | 97.28 |
| ^3B2 | 2 | 0.3323508 | 9.04373 | 72942.576 | 97.57 |
| ^3B2 | 3 | 0.4105107 | 11.17056 | 90096.674 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4083222 | 11.11101 | 89616.364 | 92.97 |
| ^1A2 | 2 | 0.4098704 | 11.15314 | 89956.149 | 93.14 |
| ^1A2 | 3 | 0.4705947 | 12.80553 | 103283.590 | 92.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4051025 | 11.02340 | 88909.722 | 97.66 |
| ^3A2 | 2 | 0.4094728 | 11.14232 | 89868.893 | 97.55 |
| ^3A2 | 3 | 0.4709435 | 12.81502 | 103360.151 | 97.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7515943582
2 ^1A1 -106.6668331263
3 ^1A1 -106.6145064809
1 ^3A1 -106.7550020061
2 ^3A1 -106.6710912474
3 ^3A1 -106.6158501924
1 ^1B1 -106.6769249062
2 ^1B1 -106.6710132846
3 ^1B1 -106.5946965440
1 ^3B1 -106.6787298494
2 ^3B1 -106.6744422353
3 ^3B1 -106.5962824151
1 ^1B2 -106.6769249062
2 ^1B2 -106.6710132846
3 ^1B2 -106.5946965440
1 ^3B2 -106.6787298494
2 ^3B2 -106.6744422353
3 ^3B2 -106.5962824151
1 ^1A2 -106.5984708656
2 ^1A2 -106.5969226919
3 ^1A2 -106.5361984004
1 ^3A2 -106.6016905636
2 ^3A2 -106.5973202616
3 ^3A2 -106.5358495643
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15769.392 1585.223
Date and time (Linux) : Wed Oct 9 17:14:20 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 22 minutes 51 seconds
Total wall time used in DALTON: 26 minutes 26 seconds
Date and time (Linux) : Wed Oct 9 17:14:20 2019
Host name : nazare063.cluster
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