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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-28.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 16:49:20 2019
Host name : nazare040.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.75515130 Isotope 1
3 : 0.00000000 0.00000000 -2.04484870 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.0448487008
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7551512992
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.248934 0.000000 1.000000 0.000000
IC 11.248934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44926.84 MHz ( 1.498598 cm-1)
@ Nuclear repulsion energy : 9.642857142857 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.66181559 1.68216733 5.61110625
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383141 -2.508778 -1.594290 -0.715032 -0.181391
-0.106568
Huckel EWMO eigenvalues for symmetry : 2
-0.736844 -0.123156
Huckel EWMO eigenvalues for symmetry : 3
-0.736844 -0.123156
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:49:20 2019
Host name : nazare040.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 0.36 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -106.872181892 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.974583
@ MULPOP Li 0.86; F -0.86;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.954980769 8.79D-01 -8.28D-02 4 1 1 0
Virial theorem: -V/T = 2.013801
@ MULPOP Li 0.46; F -0.46;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.978185503 8.70D-02 -2.32D-02 4 1 1 0
Virial theorem: -V/T = 2.000270
@ MULPOP Li 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.979138562 2.33D-02 -9.53D-04 4 1 1 0
Virial theorem: -V/T = 1.999406
@ MULPOP Li 0.50; F -0.50;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.979225561 4.35D-03 -8.70D-05 4 1 1 0
Virial theorem: -V/T = 1.999577
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 6 -106.979231118 8.59D-04 -5.56D-06 4 1 1 0
Virial theorem: -V/T = 1.999593
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -106.979231318 1.69D-04 -2.00D-07 4 1 1 0
Virial theorem: -V/T = 1.999592
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -106.979231323 3.89D-05 -5.14D-09 4 1 1 0
Virial theorem: -V/T = 1.999594
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -106.979231324 4.57D-06 -1.68D-10 4 1 1 0
Virial theorem: -V/T = 1.999593
@ MULPOP Li 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -106.979231324 9.99D-07 -2.98D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.979231323509 9.99D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.11650562 -2.42199066 -1.38727521 -0.50873376 -0.00173968
0.06240923 0.10650043 0.18702841 0.23051175 0.31242538
0.37947636 0.54631609 0.72722105 0.75898707 0.77292726
0.94156269 1.11610008 1.30230884 1.44389372 2.12542236
2.52893639 3.14513451 4.01335220 4.48600140
2 B1 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921
0.72282011 0.75905417 0.93708485 0.95697303 1.26429322
2.76098922 4.33679485 7.54423175 7.54951273 9.18018123
9.42646672
3 B2 -0.48341902 0.03872535 0.13457314 0.27749877 0.38405921
0.72282011 0.75905417 0.93708485 0.95697303 1.26429322
2.76098922 4.33679485 7.54423175 7.54951273 9.18018123
9.42646672
4 A2 0.23051175 0.72722105 0.77292726 2.52893639 7.54929356
9.09742150
E(LUMO) : -0.00173968 au (symmetry 1)
- E(HOMO) : -0.48341902 au (symmetry 2)
------------------------------------------
gap : 0.48167934 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.539 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.979231323509
@ Nuclear repulsion: 9.642857142857
@ Electronic energy: -116.622088466366
@ Final gradient norm: 0.000000998941
Date and time (Linux) : Wed Oct 9 16:49:20 2019
Host name : nazare040.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0002 0.9932 -0.0556 -0.0234 -0.0290 -0.0030 -0.0594
2 Li :s 0.0010 -0.0075 0.1948 0.5427 0.2781 0.2660 -0.8770
3 Li :s 0.0020 -0.0212 -0.0176 -0.0792 -0.4504 -0.1265 -1.1890
4 Li :s -0.0004 0.0020 -0.0956 -0.2868 1.0778 0.4056 2.8557
5 Li :pz 0.0051 -0.1529 0.2619 0.7994 -0.2558 0.2716 0.5984
6 Li :pz -0.0028 0.0832 -0.1278 -0.4512 0.0121 -1.0093 0.3689
7 Li :pz -0.0019 0.0581 -0.1017 -0.3120 -0.3252 1.2207 -0.5818
8 Li :dxx -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584
9 Li :dyy -0.0002 0.0038 -0.0117 -0.0274 0.0221 -0.0138 0.0584
10 Li :dzz 0.0005 -0.0111 0.0119 0.0368 0.0254 0.0482 0.1117
11 Li :dxx -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472
12 Li :dyy -0.0003 0.0026 -0.0094 -0.0148 -0.0693 0.0229 -0.2472
13 Li :dzz -0.0001 0.0045 -0.0079 -0.0518 -0.0328 -0.1308 -0.4475
14 Li :fxxz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110
15 Li :fyyz 0.0000 0.0027 -0.0048 -0.0108 -0.0028 0.0305 -0.0110
16 Li :fzzz 0.0002 -0.0011 0.0016 0.0017 0.0001 0.0330 -0.0106
17 F :s 0.9947 -0.0012 -0.0096 -0.0016 -0.0006 0.0024 0.0023
18 F :s -0.0182 0.0314 0.9361 -0.0705 -0.0266 -0.0485 -0.0098
19 F :s 0.0069 -0.0056 0.0064 0.0163 0.0029 -0.0088 -0.0048
20 F :s -0.0029 0.0526 -0.0346 -0.1873 -0.0374 -0.0442 -0.0338
21 F :pz -0.0006 -0.0183 -0.0256 -0.9203 0.0204 -0.0060 -0.0267
22 F :pz -0.0002 -0.0018 -0.0210 -0.0128 -0.0028 -0.0205 -0.0030
23 F :pz 0.0012 -0.0130 0.0145 0.0040 0.0091 0.0581 0.0633
29 F :dzz 0.0029 -0.0019 0.0097 0.0211 0.0016 -0.0050 -0.0044
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0768 -0.0000 0.0444 0.1299 -0.1468 -0.0000 0.0091
2 Li :s 0.7909 -0.0000 -0.1070 -0.2741 -0.0136 -0.0000 -0.0739
3 Li :s 0.4913 0.0000 0.0468 0.3126 0.6060 0.0000 0.1698
4 Li :s -1.5355 0.0000 0.2122 -1.7718 0.9521 0.0000 -0.1867
5 Li :pz -0.9612 0.0000 1.7122 1.3208 3.1007 -0.0000 1.0204
6 Li :pz 1.9891 -0.0000 -2.7857 -1.3659 -3.0433 0.0000 0.1001
7 Li :pz -0.4045 -0.0000 -0.0075 -0.2706 -0.7570 0.0000 -0.5823
8 Li :dxx -0.0727 -0.1212 -0.1360 -0.1273 0.3337 -0.5980 0.0958
9 Li :dyy -0.0727 0.1212 -0.1360 -0.1273 0.3337 0.5980 0.0958
10 Li :dzz -0.0604 0.0000 0.2013 -0.4510 0.0095 -0.0000 -0.1567
11 Li :dxx 0.3933 0.5816 0.2347 0.5626 -0.5869 0.3865 -0.0720
12 Li :dyy 0.3933 -0.5816 0.2347 0.5626 -0.5869 -0.3865 -0.0720
13 Li :dzz -0.2072 0.0000 -0.7582 0.9131 -0.1395 -0.0000 0.4137
14 Li :fxxz -0.0794 -0.0240 0.0702 0.1101 0.1738 0.2886 -0.4887
15 Li :fyyz -0.0794 0.0240 0.0702 0.1101 0.1738 -0.2886 -0.4887
16 Li :fzzz -0.0964 0.0000 0.1264 0.0662 0.2720 -0.0000 0.2299
17 F :s -0.0031 -0.0000 0.0238 -0.0119 0.0106 -0.0000 0.0265
18 F :s -0.0951 0.0000 0.2593 -0.1284 -0.1343 -0.0000 0.1247
19 F :s -0.0404 -0.0000 -0.1085 0.0157 0.0830 -0.0000 -0.0193
20 F :s 0.3461 -0.0000 0.5119 0.0705 -1.2283 0.0000 -0.8543
21 F :pz 0.0702 -0.0000 0.1539 -0.0034 0.2833 0.0000 -0.2113
22 F :pz 0.0689 0.0000 -0.1439 0.0322 -0.1771 -0.0000 0.0367
23 F :pz -0.0474 -0.0000 0.3770 -0.2614 0.3353 -0.0000 -0.0372
24 F :dxx -0.0039 0.0003 -0.0125 0.0032 0.0071 0.0015 -0.0045
25 F :dyy -0.0039 -0.0003 -0.0125 0.0032 0.0071 -0.0015 -0.0045
26 F :dzz -0.0025 -0.0000 -0.0114 0.0010 0.0040 -0.0000 -0.0038
27 F :dxx -0.0250 0.0039 -0.0795 0.0076 0.0623 -0.0044 -0.0155
28 F :dyy -0.0250 -0.0039 -0.0795 0.0076 0.0623 0.0044 -0.0155
29 F :dzz -0.0414 -0.0000 -0.0797 0.0183 0.0835 -0.0000 0.0001
30 F :fxxz -0.0053 -0.0004 0.0097 -0.0022 0.0123 0.0006 -0.0020
31 F :fyyz -0.0053 0.0004 0.0097 -0.0022 0.0123 -0.0006 -0.0020
32 F :fzzz -0.0045 -0.0000 0.0098 -0.0020 0.0124 0.0000 -0.0022
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000
2 Li :px 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000
3 Li :px 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000
4 Li :dxz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000
5 Li :dxz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000
6 Li :fxxx 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041
7 Li :fxyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124
8 Li :fxzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000
9 F :px -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000
10 F :px -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000
11 F :px -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000
13 F :dxz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000
14 F :fxxx -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001
15 F :fxyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003
16 F :fxzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000
Orbital 8 9 10 11
1 Li :px -3.9113 4.4435 -1.2937 -2.0901
2 Li :px 1.4296 -0.9819 0.5551 1.1344
3 Li :px 1.6794 -2.0872 0.5306 0.7886
4 Li :dxz -1.1646 -0.7375 -0.6202 -0.8290
5 Li :dxz 0.2356 0.1176 -0.4625 0.1081
6 Li :fxxx 0.3178 -0.3160 0.0259 0.0635
7 Li :fxyy 0.3178 -0.3160 0.0259 0.0635
8 Li :fxzz -0.5140 -0.8143 -0.5177 -0.3354
9 F :px 0.2905 0.1529 -0.1958 -0.2572
10 F :px 0.0422 0.0200 -1.5675 0.1079
11 F :px 0.8579 0.6199 2.6324 1.1192
12 F :dxz 0.0186 0.0087 0.0091 0.0042
13 F :dxz -0.0271 -0.0454 0.0459 -1.1170
14 F :fxxx -0.0045 -0.0028 0.1054 -0.0148
15 F :fxyy -0.0045 -0.0028 0.1054 -0.0148
16 F :fxzz -0.0036 -0.0007 0.1055 -0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2993 -0.2536 0.1488 0.1326 3.6798 -0.2268 -0.0000
2 Li :py 0.0992 0.5137 1.6759 -0.9214 -3.9234 0.2086 0.0000
3 Li :py 0.1204 -1.1028 -1.1267 0.2755 -0.7154 0.0619 -0.0000
4 Li :dyz -0.0242 -0.0190 0.0300 0.2421 -0.1949 -1.0067 0.0000
5 Li :dyz -0.0331 0.1354 -0.3664 -1.1764 0.2625 0.7384 -0.0000
6 Li :fxxy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 -0.6124
7 Li :fyyy 0.0039 -0.0185 -0.0582 0.0295 0.1984 -0.1140 0.2041
8 Li :fyzz -0.0066 -0.0140 -0.0613 0.0624 0.1863 0.4753 -0.0000
9 F :py -0.9077 0.0672 -0.1134 0.2835 -0.1534 0.0329 0.0000
10 F :py -0.0017 0.0094 -0.0037 -0.1760 0.0448 -0.0284 -0.0000
11 F :py -0.0475 -0.0003 -0.0075 0.2277 -0.1064 -0.1874 0.0000
13 F :dyz 0.0129 -0.0011 -0.0002 0.0092 -0.0178 0.0304 0.0000
14 F :fxxy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 -0.0003
15 F :fyyy -0.0000 -0.0007 0.0003 0.0132 -0.0036 0.0027 0.0001
16 F :fyzz -0.0012 -0.0007 -0.0000 0.0132 -0.0021 0.0026 -0.0000
Orbital 8 9 10 11
1 Li :py -3.9113 4.4435 -1.2937 -2.0901
2 Li :py 1.4296 -0.9819 0.5551 1.1344
3 Li :py 1.6794 -2.0872 0.5306 0.7886
4 Li :dyz -1.1646 -0.7375 -0.6202 -0.8290
5 Li :dyz 0.2356 0.1176 -0.4625 0.1081
6 Li :fxxy 0.3178 -0.3160 0.0259 0.0635
7 Li :fyyy 0.3178 -0.3160 0.0259 0.0635
8 Li :fyzz -0.5140 -0.8143 -0.5177 -0.3354
9 F :py 0.2905 0.1529 -0.1958 -0.2572
10 F :py 0.0422 0.0200 -1.5675 0.1079
11 F :py 0.8579 0.6199 2.6324 1.1192
12 F :dyz 0.0186 0.0087 0.0091 0.0042
13 F :dyz -0.0271 -0.0454 0.0459 -1.1170
14 F :fxxy -0.0045 -0.0028 0.1054 -0.0148
15 F :fyyy -0.0045 -0.0028 0.1054 -0.0148
16 F :fyzz -0.0036 -0.0007 0.1055 -0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2424 1.1960 0.8276 -0.1656 0.0459 0.0576
2 Li :dxy 1.1632 -0.7730 -0.4784 0.0345 -0.0264 -0.0094
3 Li :fxyz -0.0480 -0.5771 0.8139 -0.2513 0.0327 0.0907
4 F :dxy 0.0006 -0.0031 0.0098 -0.0103 -0.0242 1.1654
5 F :dxy 0.0078 0.0088 0.0106 1.0418 0.0019 -0.6100
6 F :fxyz -0.0008 -0.0012 0.0005 -0.0012 1.0008 0.0256
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:49:20 2019
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2910251939401576
Iter. 1: Coupled cluster CC2 energy : -107.2908497542837551
Iter. 2: Coupled cluster CC2 energy : -107.2941797538550617
Iter. 3: Coupled cluster CC2 energy : -107.2953811204802435
Iter. 4: Coupled cluster CC2 energy : -107.2952473327270155
Iter. 5: Coupled cluster CC2 energy : -107.2952256752538460
Iter. 6: Coupled cluster CC2 energy : -107.2952587148979262
Iter. 7: Coupled cluster CC2 energy : -107.2952622651618810
Iter. 8: Coupled cluster CC2 energy : -107.2952605798714245
Iter. 9: Coupled cluster CC2 energy : -107.2952606321031652
Iter. 10: Coupled cluster CC2 energy : -107.2952605379228856
Iter. 11: Coupled cluster CC2 energy : -107.2952605202224134
Iter. 12: Coupled cluster CC2 energy : -107.2952605166877333
CC2 energy converged to within 0.10D-07 is -107.295260516688
Final 2-norm of the CC vector function: 2.31081369D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9792313235
Total MP2 energy: -107.2910251939
Total CC2 energy: -107.2952605167
+--------------------------------------------+
! 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.113
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 0.2237661464 6.0889865837
2 0.2820240875 7.6742658017
3 0.2881717902 7.8415533007
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.071494370256275
@@ 1 2 -107.013236429176530
@@ 1 3 -107.007088726522568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0828 %
Double Excitation Contribution : 7.9172 %
||T1||/||T2|| : 3.4104
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 | | 0.863929 |
| 1 1 | 2 4 | 86 | | 0.305215 |
| 1 1 | 3 4 | 87 | | -0.207790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.062442 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.063159 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.081445 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.057914 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.063159 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.081445 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.057914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191920
Printed all double excitations greater than 0.056275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5491 %
Double Excitation Contribution : 7.4509 %
||T1||/||T2|| : 3.5244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.601437 |
| 2 2 | 2 1 | 114 | | -0.292593 |
| 3 3 | 1 1 | 128 | | -0.601437 |
| 3 3 | 2 1 | 129 | | 0.292593 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.064873 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.068673 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.064873 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.068673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.192405
Printed all double excitations greater than 0.054593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3982 %
Double Excitation Contribution : 8.6018 %
||T1||/||T2|| : 3.2597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.623856 |
| 2 2 | 2 1 | 114 | | -0.248380 |
| 3 3 | 1 1 | 128 | | 0.623856 |
| 3 3 | 2 1 | 129 | | -0.248380 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065171 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070131 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.068840 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.060254 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.060254 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065171 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.070131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.191205
Printed all double excitations greater than 0.058658
--------------------------
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.113
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 0.2228484591 6.0640150410
2 0.2768224160 7.5327211205
3 0.2805718442 7.6347482506
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.072412057593965
@@ 1 2 -107.018438100659338
@@ 1 3 -107.014688672504050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8188 %
Double Excitation Contribution (+/-): 1.1661 % / 2.0151 %
||T1||/||T2|| : 5.5168
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 | | 0.880126 |
| 1 1 | 2 4 | 86 | | 0.318263 |
| 1 1 | 3 4 | 87 | | -0.211124 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.037789 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.041427 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.037789 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.041427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4723 %
Double Excitation Contribution (+/-): 1.0304 % / 1.4973 %
||T1||/||T2|| : 6.2098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.596171 |
| 2 2 | 2 1 | 114 | | -0.320170 |
| 3 3 | 1 1 | 128 | | 0.596171 |
| 3 3 | 2 1 | 129 | | -0.320170 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | 0.007031 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007864 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006854 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.008589 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.011252 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012686 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.013104 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.006369 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.012578 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.013537 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.016248 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.016829 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008619 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.008871 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009953 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.010361 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.009500 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.010145 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.011997 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.012831 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.013341 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.014267 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007136 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007575 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.007031 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007864 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006854 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.008589 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.011252 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012686 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.013104 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.006369 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.012578 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.013537 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.016248 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016829 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008619 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.008871 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009953 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.010361 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.009500 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.010145 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.011997 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.012831 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.013341 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.014267 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007136 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007575 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.015245 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.030052 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.015529 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015399 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007431 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.023188 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.012091 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007236 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008632 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.011301 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.029358 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.025415 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.013191 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027006 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.026100 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.014162 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.013391 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011771 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.013365 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.006704 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.018098 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.020316 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.025415 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.013191 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.018575 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.013292 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.010461 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.009187 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007479 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007986 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009801 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027006 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.026100 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.013292 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.010461 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.006472 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.014162 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.013391 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.009187 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011771 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013365 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007479 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.006704 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.018098 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.020316 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007986 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009801 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.015245 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.030052 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.015529 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015399 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007431 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.023188 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.012091 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007236 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008632 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011301 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006418 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007025 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007025 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006418 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007025 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197456
Printed all double excitations greater than 0.006359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3198 %
Double Excitation Contribution (+/-): 0.7854 % / 1.8948 %
||T1||/||T2|| : 6.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.609510 |
| 2 2 | 2 1 | 114 | | 0.307249 |
| 3 3 | 1 1 | 128 | | 0.609510 |
| 3 3 | 2 1 | 129 | | -0.307249 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.032964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032743
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2165234763 5.8919035042
2 0.2904883917 7.9045912341
3 0.2995050358 8.1499466013
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.078737040381824
@@ 2 2 -107.004772125023877
@@ 2 3 -106.995755480912791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0160 %
Double Excitation Contribution : 7.9840 %
||T1||/||T2|| : 3.3948
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 | | 0.862630 |
| 1 2 | 2 1 | 62 | | 0.310189 |
| 1 2 | 3 1 | 63 | | -0.197294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.062769 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.079442 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.056887 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.075062 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.091545 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.064839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2118 %
Double Excitation Contribution : 7.7882 %
||T1||/||T2|| : 3.4409
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 | | 0.848549 |
| 2 1 | 2 4 | 47 | | -0.414861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.061952 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.083478 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.058022 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.059371 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081913 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.057945 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.058549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192054
Printed all double excitations greater than 0.055815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3608 %
Double Excitation Contribution : 7.6392 %
||T1||/||T2|| : 3.4771
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 | | -0.254172 |
| 1 2 | 2 1 | 62 | | 0.809305 |
| 1 2 | 3 1 | 63 | | 0.361920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.060898 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.090744 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.064017 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.076618 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.056481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055278
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160197942 5.8781976165
2 0.2894453992 7.8762099644
3 0.2970406685 8.0828877557
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.079240722503755
@@ 2 2 -107.005815117526623
@@ 2 3 -106.998219848219350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1029 %
Double Excitation Contribution (+/-): 0.9185 % / 1.9785 %
||T1||/||T2|| : 5.7895
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 | | 0.879699 |
| 1 2 | 2 1 | 62 | | 0.329138 |
| 1 2 | 4 1 | 64 | | 0.197815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037183 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.040454 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.034385 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.045906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9898 %
Double Excitation Contribution (+/-): 1.0486 % / 1.9616 %
||T1||/||T2|| : 5.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.862768 |
| 2 1 | 2 4 | 47 | | -0.434357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037190 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041917 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.038124 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1958 %
Double Excitation Contribution (+/-): 0.8896 % / 1.9146 %
||T1||/||T2|| : 5.8874
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 | | -0.278613 |
| 1 2 | 2 1 | 62 | | 0.812392 |
| 1 2 | 3 1 | 63 | | 0.371684 |
| 1 2 | 4 1 | 64 | | 0.210457 |
| 1 2 | 6 1 | 66 | | -0.201574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042079 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (+) 8792 | -0.033918 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.038266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033491
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2165234763 5.8919035042
2 0.2904883917 7.9045912341
3 0.2995050358 8.1499466013
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.078737040381824
@@ 3 2 -107.004772125023877
@@ 3 3 -106.995755480912791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0160 %
Double Excitation Contribution : 7.9840 %
||T1||/||T2|| : 3.3948
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 | | 0.862630 |
| 1 3 | 2 1 | 68 | | 0.310189 |
| 1 3 | 3 1 | 69 | | -0.197294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.075062 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.091545 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.064839 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.062769 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.079442 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.056887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.191850
Printed all double excitations greater than 0.056512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2118 %
Double Excitation Contribution : 7.7882 %
||T1||/||T2|| : 3.4409
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 | | 0.848549 |
| 3 1 | 2 4 | 47 | | -0.414861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.059371 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081913 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.057945 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.061952 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.083478 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.058022 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.058549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.192054
Printed all double excitations greater than 0.055815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3608 %
Double Excitation Contribution : 7.6392 %
||T1||/||T2|| : 3.4771
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 | | -0.254172 |
| 1 3 | 2 1 | 68 | | 0.809305 |
| 1 3 | 3 1 | 69 | | 0.361920 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.076618 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.056481 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.060898 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.090744 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.064017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.192209
Printed all double excitations greater than 0.055278
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160197942 5.8781976165
2 0.2894453992 7.8762099644
3 0.2970406685 8.0828877557
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.079240722503755
@@ 3 2 -107.005815117526623
@@ 3 3 -106.998219848219350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1029 %
Double Excitation Contribution (+/-): 0.9185 % / 1.9785 %
||T1||/||T2|| : 5.7895
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 | | 0.879699 |
| 1 3 | 2 1 | 68 | | 0.329138 |
| 1 3 | 4 1 | 70 | | 0.197815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.034385 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.045906 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.040454 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.197082
Printed all double excitations greater than 0.034041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9898 %
Double Excitation Contribution (+/-): 1.0486 % / 1.9616 %
||T1||/||T2|| : 5.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.862768 |
| 3 1 | 2 4 | 47 | | -0.434357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041550 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037190 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041917 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.038124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1958 %
Double Excitation Contribution (+/-): 0.8896 % / 1.9146 %
||T1||/||T2|| : 5.8874
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 | | -0.278613 |
| 1 3 | 2 1 | 68 | | 0.812392 |
| 1 3 | 3 1 | 69 | | 0.371684 |
| 1 3 | 4 1 | 70 | | 0.210457 |
| 1 3 | 6 1 | 72 | | -0.201574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.038266 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042079 |
| 3 1 2 2 | 4 13 1 1 | 28 73 | (+) 17264 | 0.033918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033491
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2820237834 7.6742575255
2 0.2832911205 7.7087435224
3 0.3580631781 9.7433947119
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.013236733323737
@@ 4 2 -107.011969396217935
@@ 4 3 -106.937197338545559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1517 %
Double Excitation Contribution : 7.8483 %
||T1||/||T2|| : 3.4266
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 | | 0.600206 |
| 2 3 | 2 1 | 41 | | -0.291999 |
| 3 2 | 1 1 | 25 | | 0.600081 |
| 3 2 | 2 1 | 26 | | -0.291936 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.065029 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.057721 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.057732 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.065042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.191991
Printed all double excitations greater than 0.056030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4190 %
Double Excitation Contribution : 7.5810 %
||T1||/||T2|| : 3.4915
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 | | -0.602646 |
| 2 3 | 2 1 | 41 | | 0.289406 |
| 3 2 | 1 1 | 25 | | 0.602768 |
| 3 2 | 2 1 | 26 | | -0.289464 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064802 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.057857 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.057844 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.064787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9821 %
Double Excitation Contribution : 8.0179 %
||T1||/||T2|| : 3.3870
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 | | 0.300183 |
| 2 3 | 2 1 | 41 | | 0.588708 |
| 3 2 | 1 1 | 25 | | 0.300329 |
| 3 2 | 2 1 | 26 | | 0.588989 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.061389 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.061421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191815
Printed all double excitations greater than 0.056632
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2805742867 7.6348147154
2 0.2829853237 7.7004223691
3 0.3572244017 9.7205704425
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.014686229966316
@@ 4 2 -107.012275192984234
@@ 4 3 -106.938036115035075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3197 %
Double Excitation Contribution (+/-): 0.7854 % / 1.8949 %
||T1||/||T2|| : 6.0258
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 | | 0.609595 |
| 2 3 | 2 1 | 41 | | -0.307260 |
| 3 2 | 1 1 | 25 | | 0.609460 |
| 3 2 | 2 1 | 26 | | -0.307190 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006569 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006570 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006989 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007178 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007179 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.006990 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.007164 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008164 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007094 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008807 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011565 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017497 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023530 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032502 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.016993 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.015401 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007330 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023315 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008134 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008780 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009576 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009835 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.012184 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008175 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.006962 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006955 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008847 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008907 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012758 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013715 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.012861 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.014102 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.016518 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.017436 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.010181 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010689 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.009742 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.010439 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.012320 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.013184 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.013691 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.014644 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.015405 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007332 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.023321 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006890 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007321 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013066 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.009579 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.012188 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008177 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006957 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008909 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015486 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013063 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020845 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.025497 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028799 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012952 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.014858 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.012838 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013459 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006680 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006859 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019506 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020486 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006889 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007319 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | 0.007166 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.008166 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015489 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020849 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028805 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.014862 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.010416 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013794 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008800 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.007841 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.010304 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012755 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013712 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.012858 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014098 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.016514 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017432 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010179 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010687 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009740 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010436 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.012317 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.013181 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013689 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014641 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.010413 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013790 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008797 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.007839 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010302 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007096 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.008809 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.011567 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013462 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.006861 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.020491 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017501 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023535 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032509 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.016998 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008136 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.008783 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.025503 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.009838 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.012841 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.006964 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.006682 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012955 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.019510 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.006549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1832 %
Double Excitation Contribution (+/-): 0.8158 % / 2.0010 %
||T1||/||T2|| : 5.8738
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 | | -0.617380 |
| 2 3 | 2 1 | 41 | | 0.297505 |
| 3 2 | 1 1 | 25 | | 0.617518 |
| 3 2 | 2 1 | 26 | | -0.297568 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007096 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007096 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007095 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007095 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.007276 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008294 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.007205 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.008941 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.011745 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.020217 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024991 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033391 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.017467 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.015672 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007455 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023708 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.007947 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.008559 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.009924 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.009997 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.011974 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008194 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007050 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008707 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008524 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012988 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013947 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.013080 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.014349 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.016785 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017708 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.010350 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010862 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.009884 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.010594 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.012519 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.013395 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.013897 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.014865 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.015668 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007454 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023704 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007119 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.013713 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.009922 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.011972 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.008193 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008522 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.016127 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013716 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021507 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.026511 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029414 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013409 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015106 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.013193 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013559 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.006949 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.006947 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.019930 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.020724 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007121 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.007275 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008292 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.016125 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021503 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029407 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015102 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.009296 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011518 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013838 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008852 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.007676 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.010027 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012991 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013950 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.013083 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.014353 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.016789 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017713 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.010352 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010864 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.009886 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.010597 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.012522 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.013398 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.013900 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.014868 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009297 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.011521 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013841 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008854 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.007677 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.010029 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.007204 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.008939 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.011743 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013557 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.006946 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.020720 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.020214 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024986 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033383 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.017462 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.007946 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.008558 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.026504 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.009995 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.013190 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007049 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | -0.006948 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013406 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.019926 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.006713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0298 %
Double Excitation Contribution (+/-): 0.9274 % / 2.0428 %
||T1||/||T2|| : 5.7155
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 | | 0.319393 |
| 2 3 | 2 1 | 41 | | 0.596710 |
| 3 2 | 1 1 | 25 | | 0.319503 |
| 3 2 | 2 1 | 26 | | 0.596942 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.006999 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.006997 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010682 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015019 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.019739 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.009121 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008191 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.013610 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008583 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011263 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.011936 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013312 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.011933 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.013029 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.016134 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.017392 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016794 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019360 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.024588 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.027222 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.010227 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.015123 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012920 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013557 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.018454 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.019487 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007570 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.007795 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.008255 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008962 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009014 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.009376 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.007380 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007887 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.007358 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007935 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008192 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.013606 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007862 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.006950 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.013684 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.014632 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.025639 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016785 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019354 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.027213 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.015117 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013550 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.019477 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.009382 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.025653 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.013123 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.016638 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017516 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009166 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.007642 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.007118 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011040 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012114 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009585 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.010061 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.009974 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.010752 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.011653 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.012477 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.013690 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.014638 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.009384 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.013117 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017507 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.007640 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008580 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011259 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.018712 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021745 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.030832 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.016838 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.015361 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.022216 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007575 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007800 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.008258 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008966 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009013 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.009376 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007383 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007890 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.007361 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007938 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007866 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.006954 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.018721 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021752 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.030842 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.016845 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.015369 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.022227 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.007119 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012111 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010684 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.015013 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.019729 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.009119 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.011933 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013308 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.011929 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.013024 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.016125 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.017384 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009580 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.010056 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.009968 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.010746 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.011647 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.012471 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.016630 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.024579 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012913 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009165 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.010221 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011038 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.018444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.006894
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 : -107.2952605166877333
Iter. 1: Coupled cluster CCSD energy : -107.2858794961242666
Iter. 2: Coupled cluster CCSD energy : -107.2892096046954435
Iter. 3: Coupled cluster CCSD energy : -107.2910233563070932
Iter. 4: Coupled cluster CCSD energy : -107.2908681433730465
Iter. 5: Coupled cluster CCSD energy : -107.2908104072260613
Iter. 6: Coupled cluster CCSD energy : -107.2907950888765924
Iter. 7: Coupled cluster CCSD energy : -107.2907856889587208
Iter. 8: Coupled cluster CCSD energy : -107.2907812486397319
Iter. 9: Coupled cluster CCSD energy : -107.2907819371665994
Iter. 10: Coupled cluster CCSD energy : -107.2907819941973884
Iter. 11: Coupled cluster CCSD energy : -107.2907821193961411
Iter. 12: Coupled cluster CCSD energy : -107.2907821373454453
Iter. 13: Coupled cluster CCSD energy : -107.2907821129725505
Iter. 14: Coupled cluster CCSD energy : -107.2907820947939683
Iter. 15: Coupled cluster CCSD energy : -107.2907820917561708
CCSD energy converged to within 0.10D-07 is -107.290782091756
Final 2-norm of the CC vector function: 8.29537131D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2952605167
Total CCSD energy: -107.2907820918
+--------------------------------------------+
! 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 0.2640534610 7.1852601783
2 0.3122954209 8.4979906847
3 0.3289356101 8.9507932673
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.026728630792306
@@ 1 2 -106.978486670870154
@@ 1 3 -106.961846481636428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3510 %
Double Excitation Contribution : 4.6490 %
||T1||/||T2|| : 4.5288
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 | | 0.855932 |
| 1 1 | 2 4 | 86 | | 0.345898 |
| 1 1 | 3 4 | 87 | | -0.211246 |
| 1 1 | 4 4 | 88 | | 0.206672 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.047061 |
| 1 1 1 1 | 15 1 4 4 | 99 85 | 4936 | 0.045221 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.051830 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.046691 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.051830 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.046691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2833 %
Double Excitation Contribution : 4.7167 %
||T1||/||T2|| : 4.4946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.577664 |
| 2 2 | 2 1 | 114 | | -0.338381 |
| 3 3 | 1 1 | 128 | | -0.577664 |
| 3 3 | 2 1 | 129 | | 0.338381 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.049643 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.049643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1255 %
Double Excitation Contribution : 4.8745 %
||T1||/||T2|| : 4.4176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.628832 |
| 2 2 | 2 1 | 114 | | -0.261243 |
| 3 3 | 1 1 | 128 | | 0.628832 |
| 3 3 | 2 1 | 129 | | -0.261243 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.050311 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.045332 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.050311 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.045332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044156
--------------------------
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 0.2617969996 7.1238587414
2 0.3029327130 8.2432184441
3 0.3089013421 8.4056331021
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.028985092147451
@@ 1 2 -106.987849378723723
@@ 1 3 -106.981880749685672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3517 %
Double Excitation Contribution (+/-): 0.4892 % / 1.1591 %
||T1||/||T2|| : 7.7245
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 | | 0.857198 |
| 1 1 | 2 4 | 86 | | 0.357168 |
| 1 1 | 3 4 | 87 | | -0.211730 |
| 1 1 | 4 4 | 88 | | 0.228798 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.026045 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.026045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6133 %
Double Excitation Contribution (+/-): 0.4999 % / 0.8868 %
||T1||/||T2|| : 8.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.554738 |
| 2 2 | 2 1 | 114 | | -0.363551 |
| 3 3 | 1 1 | 128 | | 0.554738 |
| 3 3 | 2 1 | 129 | | -0.363551 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.005962 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.005450 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005625 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.008939 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005632 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.006608 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.007324 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.005052 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.006780 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.007552 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.009997 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.011113 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.007187 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.007826 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.006383 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.007290 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.006087 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.007034 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (+) 6537 | 0.004749 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.005203 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.007911 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.009376 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.005558 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.008976 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.010692 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.006413 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.007414 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.005962 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005450 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005625 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.008939 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005632 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.006608 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.007324 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005052 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.006780 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.007552 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009997 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011113 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.007187 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007826 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006383 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007290 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006087 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007034 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (+) 8352 | 0.004749 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.005203 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.007911 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009376 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.005558 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.008976 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.010692 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006413 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007414 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.007667 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.018466 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.010315 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.012990 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006289 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.019839 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009461 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.005657 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008686 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012024 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005776 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.013949 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.014301 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.006117 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.016513 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.014635 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.009347 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.008030 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008592 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.009813 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | -0.004898 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.012695 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.015054 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.014301 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.006117 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.013407 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011830 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007440 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.008174 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006445 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006649 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007673 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.008937 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.016513 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.014635 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011830 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007440 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.008651 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.009347 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.008030 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.008174 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008592 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.009813 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006445 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006649 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.004898 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012695 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015054 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007673 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.008937 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.007667 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.018466 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.010315 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.012990 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006289 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.019839 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009461 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005657 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008686 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012024 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005776 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006486 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007042 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007042 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006486 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007042 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.004710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.3378 % / 1.1416 %
||T1||/||T2|| : 8.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.574775 |
| 2 2 | 2 1 | 114 | | 0.353503 |
| 3 3 | 1 1 | 128 | | 0.574775 |
| 3 3 | 2 1 | 129 | | -0.353503 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006379 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.005821 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | -0.005690 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.009397 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | -0.005650 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.006564 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.007685 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.005053 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.006867 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.008089 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.009998 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.011681 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.006560 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.007866 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.006453 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.007633 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.006211 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.007359 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | 0.005194 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.008081 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.009774 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | -0.005454 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.009153 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.011131 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006048 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.007295 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006379 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.005821 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005690 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009397 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005650 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.006564 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.007685 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.005053 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.006867 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.008089 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.009998 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.011681 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.006560 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.007866 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.006453 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.007633 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.006211 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.007359 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.005194 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.008081 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.009774 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.005454 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.009153 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011131 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006048 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.007295 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.008341 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.019656 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.010924 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.013579 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.006594 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.020685 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.009669 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.005719 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.008616 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.011812 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | -0.005134 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.016618 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.005775 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.016853 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.013456 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.019746 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.007251 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.011280 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.008532 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.010795 |
| 3 2 3 2 | 8 1 1 1 | 135 113 | (-) 9158 | 0.005257 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.012974 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.015974 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.005775 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.016853 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.015174 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.006551 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.013351 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.009186 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.005712 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.007462 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.007169 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009105 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.013456 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.019746 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.006551 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.013351 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.009160 |
| 3 2 3 2 | 4 3 1 1 | 131 115 | (-) 8630 | -0.004922 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.007251 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.011280 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.009186 |
| 3 2 3 2 | 3 4 1 1 | 130 116 | (-) 8501 | -0.004922 |
| 3 2 3 2 | 4 4 1 1 | 131 116 | (-) 8631 | 0.005038 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.008532 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010795 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.005712 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.007462 |
| 3 2 3 2 | 1 8 1 1 | 128 120 | (-) 8248 | 0.005257 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.012974 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.015974 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007169 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009105 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.008341 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019656 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.010924 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013579 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.006594 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.020685 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009669 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.005719 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008616 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.011812 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.005134 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.006737 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007302 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007192 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006737 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007192 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.004865
*******************************************************************************
--------------------------
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 0.2506617835 6.8208540982
2 0.3272580638 8.9051449109
3 0.3323289446 9.0431305965
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.040120308232773
@@ 2 2 -106.963524027918410
@@ 2 3 -106.958453147122981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1408 %
Double Excitation Contribution : 4.8592 %
||T1||/||T2|| : 4.4249
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 | | 0.857767 |
| 1 2 | 2 1 | 62 | | 0.344248 |
| 1 2 | 3 1 | 63 | | -0.199966 |
| 1 2 | 4 1 | 64 | | 0.213224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.051888 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.046493 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.045721 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.066038 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.061465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3909 %
Double Excitation Contribution : 4.6091 %
||T1||/||T2|| : 4.5493
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 | | 0.809275 |
| 2 1 | 2 4 | 47 | | -0.486858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.051147 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.045148 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.049518 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.044643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3201 %
Double Excitation Contribution : 4.6799 %
||T1||/||T2|| : 4.5131
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 | | -0.282780 |
| 1 2 | 2 1 | 62 | | 0.777240 |
| 1 2 | 3 1 | 63 | | 0.412937 |
| 1 2 | 6 1 | 66 | | -0.212117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.062060 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058701 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.047728 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043266
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2481114171 6.7514550984
2 0.3248606093 8.8399068532
3 0.3284736088 8.9382215729
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.042670674627587
@@ 2 2 -106.965921482499382
@@ 2 3 -106.962308482918814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4011 %
Double Excitation Contribution (+/-): 0.4032 % / 1.1957 %
||T1||/||T2|| : 7.8449
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 | | 0.857935 |
| 1 2 | 2 1 | 62 | | 0.368517 |
| 1 2 | 4 1 | 64 | | 0.237420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.026095 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.032284 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.030543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4380 %
Double Excitation Contribution (+/-): 0.4334 % / 1.1286 %
||T1||/||T2|| : 7.9385
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 | | 0.809521 |
| 2 1 | 2 4 | 47 | | -0.507291 |
| 2 1 | 3 4 | 48 | | 0.204912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008532 |
| 2 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007307 |
| 2 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009708 |
| 2 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.006052 |
| 2 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.006056 |
| 2 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.005935 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006177 |
| 2 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009406 |
| 2 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.007880 |
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.018085 |
| 2 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020444 |
| 2 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006025 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.010366 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (+) 6504 | 0.007995 |
| 2 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.015694 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.019240 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024891 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (+) 6506 | 0.010158 |
| 2 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013666 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (+) 6509 | -0.012430 |
| 2 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.015116 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (+) 6510 | -0.006648 |
| 2 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.008452 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (+) 6511 | 0.018649 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022418 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (+) 6513 | 0.005257 |
| 2 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005780 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (+) 6518 | -0.009981 |
| 2 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.011500 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.014036 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.016228 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.021075 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024849 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.011643 |
| 2 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013706 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.012407 |
| 2 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.015009 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.006410 |
| 2 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.008294 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018513 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022349 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005160 |
| 2 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005782 |
| 2 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005661 |
| 2 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005248 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006388 |
| 2 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007370 |
| 2 1 1 1 | 9 15 2 3 | 24 71 | (-) 6604 | 0.005025 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.008002 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.008247 |
| 2 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.013687 |
| 2 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.008696 |
| 2 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.009233 |
| 2 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.010626 |
| 2 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013358 |
| 2 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005576 |
| 2 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005971 |
| 1 1 2 1 | 13 19 1 2 | 73 47 | (-) 4397 | 0.009708 |
| 1 1 2 1 | 24 20 1 2 | 84 48 | (-) 4502 | 0.005338 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.006008 |
| 1 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.007888 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (+) 6459 | 0.010334 |
| 1 1 2 1 | 7 13 1 3 | 67 69 | (-) 6459 | -0.012090 |
| 1 1 2 1 | 10 13 1 3 | 70 69 | (-) 6462 | -0.008332 |
| 1 1 2 1 | 12 13 1 3 | 72 69 | (+) 6464 | -0.006346 |
| 1 1 2 1 | 13 13 1 3 | 73 69 | (-) 6465 | -0.005744 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.012871 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.014536 |
| 1 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.005419 |
| 1 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.009902 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (+) 6647 | 0.009830 |
| 1 1 2 1 | 7 15 1 3 | 67 71 | (-) 6647 | -0.014885 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (+) 6648 | -0.005718 |
| 1 1 2 1 | 8 15 1 3 | 68 71 | (-) 6648 | 0.009762 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (+) 6651 | 0.008514 |
| 1 1 2 1 | 11 15 1 3 | 71 71 | (-) 6651 | -0.010338 |
| 1 1 2 1 | 12 15 1 3 | 72 71 | (-) 6652 | -0.005028 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (+) 6653 | -0.010628 |
| 1 1 2 1 | 13 15 1 3 | 73 71 | (-) 6653 | 0.012914 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (+) 6660 | 0.006097 |
| 1 1 2 1 | 20 15 1 3 | 80 71 | (-) 6660 | -0.007177 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (+) 6661 | -0.009116 |
| 1 1 2 1 | 21 15 1 3 | 81 71 | (-) 6661 | 0.010650 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (+) 6662 | 0.012494 |
| 1 1 2 1 | 22 15 1 3 | 82 71 | (-) 6662 | -0.015017 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (+) 6663 | -0.008310 |
| 1 1 2 1 | 23 15 1 3 | 83 71 | (-) 6663 | 0.009658 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (+) 6666 | 0.008556 |
| 1 1 2 1 | 26 15 1 3 | 86 71 | (-) 6666 | -0.010137 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (+) 6668 | -0.010488 |
| 1 1 2 1 | 28 15 1 3 | 88 71 | (-) 6668 | 0.012912 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.020879 |
| 4 1 3 1 | 4 13 1 3 | 92 69 | (-) 6484 | -0.014589 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.013545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.004999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4645 %
Double Excitation Contribution (+/-): 0.3823 % / 1.1532 %
||T1||/||T2|| : 8.0078
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 | | -0.322372 |
| 1 2 | 2 1 | 62 | | 0.761047 |
| 1 2 | 3 1 | 63 | | 0.421603 |
| 1 2 | 4 1 | 64 | | 0.216858 |
| 1 2 | 6 1 | 66 | | -0.242820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.028341 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.028343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024783
*******************************************************************************
--------------------------
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 0.2506617835 6.8208540982
2 0.3272580638 8.9051449109
3 0.3323289446 9.0431305965
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.040120308232773
@@ 3 2 -106.963524027918410
@@ 3 3 -106.958453147122981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1408 %
Double Excitation Contribution : 4.8592 %
||T1||/||T2|| : 4.4249
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 | | 0.857767 |
| 1 3 | 2 1 | 68 | | 0.344248 |
| 1 3 | 3 1 | 69 | | -0.199966 |
| 1 3 | 4 1 | 70 | | 0.213224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.045721 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.066038 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.061465 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.051888 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.046493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3909 %
Double Excitation Contribution : 4.6091 %
||T1||/||T2|| : 4.5493
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 | | 0.809275 |
| 3 1 | 2 4 | 47 | | -0.486858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.049518 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.044643 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.051147 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.045148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3201 %
Double Excitation Contribution : 4.6799 %
||T1||/||T2|| : 4.5131
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 | | -0.282780 |
| 1 3 | 2 1 | 68 | | 0.777240 |
| 1 3 | 3 1 | 69 | | 0.412937 |
| 1 3 | 6 1 | 72 | | -0.212117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.047728 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044974 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.062060 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043266
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2481114171 6.7514550984
2 0.3248606093 8.8399068532
3 0.3284736088 8.9382215729
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.042670674627573
@@ 3 2 -106.965921482499382
@@ 3 3 -106.962308482918800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4011 %
Double Excitation Contribution (+/-): 0.4032 % / 1.1957 %
||T1||/||T2|| : 7.8449
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 | | 0.857935 |
| 1 3 | 2 1 | 68 | | 0.368517 |
| 1 3 | 4 1 | 70 | | 0.237420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.032284 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.030543 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.026095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4380 %
Double Excitation Contribution (+/-): 0.4334 % / 1.1286 %
||T1||/||T2|| : 7.9385
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 | | 0.809521 |
| 3 1 | 2 4 | 47 | | -0.507291 |
| 3 1 | 3 4 | 48 | | 0.204912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 19 3 2 | 36 47 | (-) 4360 | -0.008532 |
| 3 1 1 1 | 8 19 3 2 | 38 47 | (-) 4362 | -0.007307 |
| 3 1 1 1 | 13 19 4 2 | 58 47 | (-) 4382 | 0.009708 |
| 3 1 1 1 | 12 21 1 2 | 12 49 | (-) 4524 | -0.006056 |
| 3 1 1 1 | 12 21 2 2 | 27 49 | (-) 4539 | -0.006052 |
| 3 1 1 1 | 13 13 4 3 | 58 69 | (-) 6450 | 0.005935 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (+) 6452 | 0.006177 |
| 3 1 1 1 | 15 13 4 3 | 60 69 | (-) 6452 | -0.009406 |
| 3 1 1 1 | 1 14 1 3 | 1 70 | (-) 6487 | 0.007880 |
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.018085 |
| 3 1 1 1 | 3 14 1 3 | 3 70 | (-) 6489 | -0.020444 |
| 3 1 1 1 | 8 14 1 3 | 8 70 | (-) 6494 | -0.006025 |
| 3 1 1 1 | 2 14 2 3 | 17 70 | (-) 6503 | 0.011500 |
| 3 1 1 1 | 3 14 2 3 | 18 70 | (-) 6504 | -0.016228 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.024849 |
| 3 1 1 1 | 5 14 2 3 | 20 70 | (-) 6506 | -0.013706 |
| 3 1 1 1 | 8 14 2 3 | 23 70 | (-) 6509 | 0.015009 |
| 3 1 1 1 | 9 14 2 3 | 24 70 | (-) 6510 | 0.008294 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | (-) 6511 | -0.022349 |
| 3 1 1 1 | 12 14 2 3 | 27 70 | (-) 6513 | -0.005782 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | (-) 6518 | 0.010366 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (+) 6519 | 0.007995 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | (-) 6519 | -0.015694 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.019240 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.024891 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (+) 6521 | 0.010158 |
| 3 1 1 1 | 5 14 3 3 | 35 70 | (-) 6521 | -0.013666 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (+) 6524 | -0.012430 |
| 3 1 1 1 | 8 14 3 3 | 38 70 | (-) 6524 | 0.015116 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (+) 6525 | -0.006648 |
| 3 1 1 1 | 9 14 3 3 | 39 70 | (-) 6525 | 0.008452 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (+) 6526 | 0.018649 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | (-) 6526 | -0.022418 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (+) 6528 | 0.005257 |
| 3 1 1 1 | 12 14 3 3 | 42 70 | (-) 6528 | -0.005780 |
| 3 1 1 1 | 14 15 1 3 | 14 71 | (-) 6594 | 0.005661 |
| 3 1 1 1 | 1 15 2 3 | 16 71 | (-) 6596 | -0.005248 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (+) 6601 | -0.006388 |
| 3 1 1 1 | 6 15 2 3 | 21 71 | (-) 6601 | 0.007370 |
| 3 1 1 1 | 9 15 2 3 | 24 71 | (-) 6604 | 0.005025 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.008002 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.008247 |
| 3 1 1 1 | 14 15 3 3 | 44 71 | (-) 6624 | -0.013687 |
| 3 1 1 1 | 1 15 4 3 | 46 71 | (-) 6626 | 0.008696 |
| 3 1 1 1 | 3 15 4 3 | 48 71 | (-) 6628 | -0.009233 |
| 3 1 1 1 | 5 15 4 3 | 50 71 | (-) 6630 | 0.010626 |
| 3 1 1 1 | 6 15 4 3 | 51 71 | (-) 6631 | 0.013358 |
| 3 1 1 1 | 6 17 2 3 | 21 73 | (-) 6789 | 0.005971 |
| 3 1 1 1 | 6 17 3 3 | 36 73 | (-) 6804 | 0.005576 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (+) 6454 | -0.006008 |
| 4 1 2 1 | 2 13 1 3 | 62 69 | (-) 6454 | 0.007888 |
| 4 1 2 1 | 5 15 1 3 | 65 71 | (-) 6645 | -0.007177 |
| 4 1 2 1 | 6 15 1 3 | 66 71 | (-) 6646 | 0.010650 |
| 1 1 3 1 | 7 19 1 2 | 73 47 | (-) 4397 | 0.009708 |
| 1 1 3 1 | 18 20 1 2 | 84 48 | (-) 4502 | 0.005338 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (+) 6459 | 0.010334 |
| 1 1 3 1 | 1 13 1 3 | 67 69 | (-) 6459 | -0.012090 |
| 1 1 3 1 | 4 13 1 3 | 70 69 | (-) 6462 | -0.008332 |
| 1 1 3 1 | 6 13 1 3 | 72 69 | (+) 6464 | -0.006346 |
| 1 1 3 1 | 7 13 1 3 | 73 69 | (-) 6465 | -0.005744 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.012871 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.014536 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.020879 |
| 1 1 3 1 | 26 13 1 3 | 92 69 | (-) 6484 | -0.014589 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.013545 |
| 1 1 3 1 | 1 15 1 3 | 67 71 | (-) 6647 | -0.015017 |
| 1 1 3 1 | 2 15 1 3 | 68 71 | (-) 6648 | 0.009658 |
| 1 1 3 1 | 5 15 1 3 | 71 71 | (-) 6651 | -0.010137 |
| 1 1 3 1 | 7 15 1 3 | 73 71 | (-) 6653 | 0.012912 |
| 1 1 3 1 | 14 15 1 3 | 80 71 | (-) 6660 | -0.005419 |
| 1 1 3 1 | 15 15 1 3 | 81 71 | (-) 6661 | 0.009902 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (+) 6662 | 0.009830 |
| 1 1 3 1 | 16 15 1 3 | 82 71 | (-) 6662 | -0.014885 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (+) 6663 | -0.005718 |
| 1 1 3 1 | 17 15 1 3 | 83 71 | (-) 6663 | 0.009762 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (+) 6666 | 0.008514 |
| 1 1 3 1 | 20 15 1 3 | 86 71 | (-) 6666 | -0.010338 |
| 1 1 3 1 | 21 15 1 3 | 87 71 | (-) 6667 | -0.005028 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (+) 6668 | -0.010628 |
| 1 1 3 1 | 22 15 1 3 | 88 71 | (-) 6668 | 0.012914 |
| 4 2 1 1 | 2 15 4 3 | 20 45 | (+) 15744 | -0.006097 |
| 4 2 1 1 | 3 15 4 3 | 21 45 | (+) 15745 | 0.009116 |
| 4 2 1 1 | 4 15 4 3 | 22 45 | (+) 15746 | -0.012494 |
| 4 2 1 1 | 5 15 4 3 | 23 45 | (+) 15747 | 0.008310 |
| 3 2 2 1 | 10 13 1 3 | 34 43 | (+) 15650 | 0.009981 |
| 3 2 2 1 | 11 13 1 3 | 35 43 | (+) 15651 | -0.014036 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.021075 |
| 3 2 2 1 | 13 13 1 3 | 37 43 | (+) 15653 | -0.011643 |
| 3 2 2 1 | 2 15 1 3 | 26 45 | (+) 15750 | -0.008556 |
| 3 2 2 1 | 4 15 1 3 | 28 45 | (+) 15752 | 0.010488 |
| 2 2 3 1 | 1 13 1 3 | 40 43 | (+) 15656 | 0.012407 |
| 2 2 3 1 | 2 13 1 3 | 41 43 | (+) 15657 | 0.006410 |
| 2 2 3 1 | 3 13 1 3 | 42 43 | (+) 15658 | -0.018513 |
| 2 2 3 1 | 5 13 1 3 | 44 43 | (+) 15660 | -0.005160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.004999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4645 %
Double Excitation Contribution (+/-): 0.3823 % / 1.1532 %
||T1||/||T2|| : 8.0078
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 | | -0.322372 |
| 1 3 | 2 1 | 68 | | 0.761047 |
| 1 3 | 3 1 | 69 | | 0.421603 |
| 1 3 | 4 1 | 70 | | 0.216858 |
| 1 3 | 6 1 | 72 | | -0.242820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.028341 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.028343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024783
*******************************************************************************
--------------------------
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 0.3122962327 8.4980127744
2 0.3135933203 8.5333083253
3 0.3938235721 10.7164845311
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.978485859090668
@@ 4 2 -106.977188771423002
@@ 4 3 -106.896958519666569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1018 %
Double Excitation Contribution : 4.8982 %
||T1||/||T2|| : 4.4063
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 | | 0.577113 |
| 2 3 | 2 1 | 41 | | -0.338060 |
| 3 2 | 1 1 | 25 | | 0.577113 |
| 3 2 | 2 1 | 26 | | -0.338059 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044866 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.044866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3464 %
Double Excitation Contribution : 4.6536 %
||T1||/||T2|| : 4.5264
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 | | -0.579083 |
| 2 3 | 2 1 | 41 | | 0.336823 |
| 3 2 | 1 1 | 25 | | 0.579080 |
| 3 2 | 2 1 | 26 | | -0.336821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.044146 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.044146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2442 %
Double Excitation Contribution : 4.7558 %
||T1||/||T2|| : 4.4752
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 | | 0.364979 |
| 2 3 | 2 1 | 41 | | 0.560446 |
| 3 2 | 1 1 | 25 | | 0.365075 |
| 3 2 | 2 1 | 26 | | 0.560594 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | 2969 | -0.013156 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | 5108 | -0.013153 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | 2897 | 0.009145 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | 2912 | 0.009243 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | 2991 | 0.014234 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | 3006 | 0.014125 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | 5953 | 0.009240 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | 5954 | 0.014122 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | 7739 | -0.009143 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | 7740 | -0.014231 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | 12313 | 0.012274 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | 12357 | -0.013835 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | 12358 | 0.016128 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.028483 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | 12360 | 0.014243 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | 12363 | -0.016703 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | 0.027847 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | 12455 | 0.018355 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | 12474 | -0.015136 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | 12476 | -0.014894 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | 12478 | -0.023439 |
| 4 1 1 1 | 1 13 1 3 | 1 69 | 12509 | 0.009244 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | 12514 | -0.014313 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | 12515 | 0.026840 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.034563 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | 12517 | 0.021686 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | 12520 | -0.021840 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | 12521 | -0.010033 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | 12522 | 0.030421 |
| 4 1 1 1 | 6 18 1 3 | 6 74 | 12784 | 0.010837 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | 12785 | -0.011356 |
| 4 1 1 1 | 2 18 2 3 | 8 74 | 12786 | 0.009186 |
| 4 1 1 1 | 5 18 2 3 | 11 74 | 12789 | -0.009085 |
| 4 1 1 1 | 1 18 3 3 | 13 74 | 12791 | 0.009696 |
| 4 1 1 1 | 3 18 4 3 | 21 74 | 12799 | 0.010475 |
| 4 1 1 1 | 4 18 4 3 | 22 74 | 12800 | -0.009115 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | 14462 | -0.009208 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.011656 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | 14466 | -0.013759 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | 14468 | 0.010255 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | 14472 | 0.013477 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | 14473 | 0.013650 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | 14508 | -0.016699 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.027839 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | 14578 | 0.012309 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | 14580 | -0.011573 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | 14615 | 0.022437 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | 14629 | -0.014309 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | 14630 | 0.026833 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.034554 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | 14632 | 0.021681 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | 14635 | -0.021835 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | 14636 | -0.010030 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | 14637 | 0.030413 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | 12372 | -0.011861 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | 12373 | 0.012045 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.022961 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | 12375 | 0.010334 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | 12378 | -0.012307 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | 12380 | 0.021696 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | 12480 | 0.014555 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | 12482 | -0.015143 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | 12484 | 0.018608 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | 12485 | 0.022444 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | 14487 | -0.011858 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | 14488 | 0.012042 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.022954 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | 14490 | 0.010331 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | 14585 | 0.018350 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | 14644 | -0.018052 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | 14645 | 0.030991 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.042758 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | 14647 | 0.026025 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | 14650 | -0.027679 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | 14651 | -0.012542 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | 14652 | 0.039821 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | 12332 | -0.009211 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | -0.011659 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | 12336 | -0.013763 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | 12338 | 0.010257 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | 12342 | 0.013480 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | 12343 | 0.013654 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | 12448 | 0.012312 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | 12450 | -0.011576 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | 12499 | -0.018058 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | 12500 | 0.030998 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.042770 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | 12502 | 0.026032 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | 12505 | -0.027686 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | 12506 | -0.012545 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | 12507 | 0.039832 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | 14443 | 0.012271 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | 14493 | -0.012303 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | 14495 | 0.021690 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | 14502 | -0.013831 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | 14503 | 0.016123 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.028475 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | 14505 | 0.014239 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | 14604 | -0.015132 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | 14606 | -0.014890 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | 14608 | -0.023432 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | 14610 | 0.014551 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | 14612 | -0.015138 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | 14614 | 0.018603 |
| 2 1 3 1 | 1 24 1 4 | 40 108 | 14654 | 0.009241 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | 14914 | 0.010473 |
| 3 2 2 2 | 7 1 1 1 | 31 113 | 14915 | -0.009112 |
| 2 2 3 2 | 6 1 1 1 | 45 113 | 14929 | 0.010835 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | 14930 | -0.011353 |
| 2 2 3 2 | 8 1 1 1 | 47 113 | 14931 | 0.009184 |
| 2 2 3 2 | 11 1 1 1 | 50 113 | 14934 | -0.009083 |
| 2 2 3 2 | 13 1 1 1 | 52 113 | 14936 | 0.009694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195186
Printed all double excitations greater than 0.008723
*******************************************************************************
--------------------------
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 0.3088991321 8.4055729647
2 0.3131149727 8.5202918240
3 0.3924994643 10.6804537247
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.981882959691731
@@ 4 2 -106.977667119055809
@@ 4 3 -106.898282627476647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5207 %
Double Excitation Contribution (+/-): 0.3378 % / 1.1416 %
||T1||/||T2|| : 8.1607
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 | | 0.574770 |
| 2 3 | 2 1 | 41 | | -0.353505 |
| 3 2 | 1 1 | 25 | | 0.574771 |
| 3 2 | 2 1 | 26 | | -0.353505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006737 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.006737 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007193 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007303 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007303 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007193 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006380 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005822 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005689 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009396 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.009245 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013926 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.021809 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012373 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.013766 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006556 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.020746 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005650 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.005054 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006560 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007866 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006830 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006551 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010216 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.006826 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005712 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.007162 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007169 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008966 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.006563 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.007684 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.006866 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.008088 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.009999 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.011680 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006454 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007634 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.006211 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.007359 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008082 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.009774 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.009153 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.011130 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.013766 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006556 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.020746 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006048 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.007295 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.005774 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.006830 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010216 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.006826 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.007162 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008966 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005092 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005080 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007372 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.005774 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011268 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.013457 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.017591 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007251 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.009831 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008531 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010606 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005295 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.012975 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.015913 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005193 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.005454 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006048 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007295 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005092 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005080 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.006380 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.007372 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011268 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.017591 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.009831 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005650 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.004906 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.008346 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.012804 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008079 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008918 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.011951 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006563 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007684 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006866 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008088 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.009999 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011680 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006454 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007634 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006211 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007359 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008082 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009774 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009153 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011130 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.004906 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.008346 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.012804 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008079 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008918 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011951 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.005822 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005689 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009396 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010606 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.005295 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.015913 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.009245 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013926 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.021809 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.012373 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.005054 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.006560 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.007866 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | -0.005193 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.005454 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.013457 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006551 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008531 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005712 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.007251 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.012975 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.004865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4425 %
Double Excitation Contribution (+/-): 0.3506 % / 1.2069 %
||T1||/||T2|| : 7.9502
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 | | -0.587227 |
| 2 3 | 2 1 | 41 | | 0.343162 |
| 3 2 | 1 1 | 25 | | 0.587226 |
| 3 2 | 2 1 | 26 | | -0.343161 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.006907 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.006907 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007384 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007384 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007384 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007384 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.006523 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.005955 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005805 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009591 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.011074 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.015204 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.022729 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012920 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014155 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006729 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.021270 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005468 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.006336 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.007598 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.006910 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006696 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010062 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.006803 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005878 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006928 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007157 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.008567 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.006686 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.007825 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.006984 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.008252 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.010171 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.011882 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.006578 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.007776 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.006300 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.007486 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.008247 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009969 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.009309 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.011332 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.014155 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.006729 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.021270 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.005825 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007038 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006184 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.006910 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.010062 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.006803 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.006928 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.008567 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | -0.005474 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.007665 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006184 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011666 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014183 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018088 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.007635 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010077 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008935 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010786 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.005409 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.013479 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.016179 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.005023 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.005251 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.005825 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007038 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005474 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006523 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.007665 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.011666 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.018088 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.010077 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.005468 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.007157 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.009502 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.013076 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.008247 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.008800 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.011679 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006686 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007825 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.006984 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.008252 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010171 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.011882 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006578 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007776 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.006300 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.007486 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008247 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009969 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.009309 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.011332 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.007157 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.009502 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013076 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008247 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008800 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.011679 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.005955 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | -0.005805 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.009591 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.010786 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | -0.005409 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.016179 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.011074 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.015204 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.022730 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.012920 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.006336 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.007598 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.005023 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.005251 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.014183 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.006696 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.008935 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.005878 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.007635 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.013479 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.007157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.004992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4234 %
Double Excitation Contribution (+/-): 0.3906 % / 1.1860 %
||T1||/||T2|| : 7.9010
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 | | 0.388395 |
| 2 3 | 2 1 | 41 | | 0.555488 |
| 3 2 | 1 1 | 25 | | 0.388391 |
| 3 2 | 2 1 | 26 | | 0.555480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006509 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006510 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.006955 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007061 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007061 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.006955 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006519 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006267 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.010328 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015299 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.008189 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.009004 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014785 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005505 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009102 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006192 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007569 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.006316 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.007411 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.009748 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.011690 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009158 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.010136 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.013384 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.016827 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.005414 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.009715 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008443 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010623 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.012144 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.015047 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.005592 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.005289 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.006143 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.006379 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.007312 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.005425 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.005998 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.007130 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.005901 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007252 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.009004 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014785 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.006112 |
| 4 1 1 1 | 2 23 4 4 | 20 107 | (-) 14580 | 0.005721 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.009176 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.011168 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013527 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009158 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.010137 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.016827 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.009715 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010623 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.015047 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013527 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.008589 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011256 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012402 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.006814 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.006252 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005495 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006712 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009577 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011529 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.006039 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.007246 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.006367 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.007537 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007562 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009249 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.009176 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.011168 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.008589 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012402 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.006252 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005505 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009103 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010520 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.012812 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.020925 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.012011 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.013552 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.006190 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.019714 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.005289 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.006143 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.006379 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.007312 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.005425 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.005997 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.007130 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.005901 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007252 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.006112 |
| 2 1 3 1 | 11 11 1 3 | 50 67 | (-) 12450 | 0.005721 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.010520 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.012812 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.020925 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.012011 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.013552 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.006190 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.019714 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006519 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006712 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011529 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006267 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.010328 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015300 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.008190 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006192 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007569 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.006316 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.007411 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009748 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.011690 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.006039 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.007247 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006367 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.007537 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.007562 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.009249 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011257 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.013384 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005495 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008443 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.006814 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.005414 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009577 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.012145 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.005592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.005023
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 : -107.2907820917561708
Iter. 1: Coupled cluster CC3 energy : -107.3000868764265192
Iter. 2: Coupled cluster CC3 energy : -107.2994898069527210
Iter. 3: Coupled cluster CC3 energy : -107.2996051438001643
Iter. 4: Coupled cluster CC3 energy : -107.2996767152679354
Iter. 5: Coupled cluster CC3 energy : -107.2996849249697391
Iter. 6: Coupled cluster CC3 energy : -107.2996780724206332
Iter. 7: Coupled cluster CC3 energy : -107.2996786237739713
Iter. 8: Coupled cluster CC3 energy : -107.2996792583929846
Iter. 9: Coupled cluster CC3 energy : -107.2996790593807219
Iter. 10: Coupled cluster CC3 energy : -107.2996791311833817
Iter. 11: Coupled cluster CC3 energy : -107.2996791359300914
CC3 energy converged to within 0.10D-07 is -107.299679135930
Final 2-norm of the CC vector function: 1.08014143D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2907820918
Total CC3 energy: -107.2996791359
+--------------------------------------------+
! 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= 0.328936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2595031280 7.0614393200
2 0.3115899444 8.4787936920
3 0.3250850794 8.8460149962
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.040176007918276
@@ 1 2 -106.988089191566615
@@ 1 3 -106.974594056540667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8788 %
Double Excitation Contribution : 9.1212 %
||T1||/||T2|| : 3.1565
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 | | 0.836747 |
| 1 1 | 2 4 | 86 | | 0.331093 |
| 1 1 | 3 4 | 87 | | -0.215552 |
| 1 1 | 4 4 | 88 | | 0.199258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065990 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068656 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.088458 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068656 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.088458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0265 %
Double Excitation Contribution : 7.9735 %
||T1||/||T2|| : 3.3973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566017 |
| 2 2 | 2 1 | 114 | | -0.335225 |
| 3 3 | 1 1 | 128 | | -0.566017 |
| 3 3 | 2 1 | 129 | | 0.335225 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065608 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070257 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065608 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.070257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5613 %
Double Excitation Contribution : 9.4387 %
||T1||/||T2|| : 3.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.607608 |
| 2 2 | 2 1 | 114 | | -0.270940 |
| 3 3 | 1 1 | 128 | | 0.607608 |
| 3 3 | 2 1 | 129 | | -0.270940 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067280 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072935 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.069489 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.063797 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.063797 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067280 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.190327
Printed all double excitations greater than 0.061445
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= 0.325085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259514 7.061734
2 0.311596 8.478956
3 0.325096 8.846300
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.974583589647210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8945 %
Double Excitation Contribution : 9.1055 %
||T1||/||T2|| : 3.1595
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 | | 0.836823 |
| 1 1 | 2 4 | 86 | | 0.331118 |
| 1 1 | 3 4 | 87 | | -0.215566 |
| 1 1 | 4 4 | 88 | | 0.199275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065945 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068543 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.088348 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068543 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.088348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.190677
Printed all double excitations greater than 0.060350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0356 %
Double Excitation Contribution : 7.9644 %
||T1||/||T2|| : 3.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566062 |
| 2 2 | 2 1 | 114 | | -0.335222 |
| 3 3 | 1 1 | 128 | | -0.566062 |
| 3 3 | 2 1 | 129 | | 0.335222 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065543 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070209 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065543 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.070209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5771 %
Double Excitation Contribution : 9.4229 %
||T1||/||T2|| : 3.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.607659 |
| 2 2 | 2 1 | 114 | | -0.270972 |
| 3 3 | 1 1 | 128 | | 0.607659 |
| 3 3 | 2 1 | 129 | | -0.270972 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067200 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.072871 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.069367 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.063723 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.063723 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067200 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.072871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.190344
Printed all double excitations greater than 0.061393
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= 0.311596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259553 7.062785
2 0.311600 8.479067
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.988079160847519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9487 %
Double Excitation Contribution : 9.0513 %
||T1||/||T2|| : 3.1699
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 | | 0.837085 |
| 1 1 | 2 4 | 86 | | 0.331214 |
| 1 1 | 3 4 | 87 | | -0.215606 |
| 1 1 | 4 4 | 88 | | 0.199324 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065788 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.068154 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.087968 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.068154 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.087968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0678 %
Double Excitation Contribution : 7.9322 %
||T1||/||T2|| : 3.4069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.566196 |
| 2 2 | 2 1 | 114 | | -0.335236 |
| 3 3 | 1 1 | 128 | | -0.566196 |
| 3 3 | 2 1 | 129 | | 0.335236 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.065305 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.070029 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | -0.065305 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | 0.070029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.191904
Printed all double excitations greater than 0.056328
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259713 7.067163
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259714 7.067169
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.039965429004937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1447 %
Double Excitation Contribution : 8.8553 %
||T1||/||T2|| : 3.2082
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 | | 0.837872 |
| 1 1 | 2 4 | 86 | | 0.331873 |
| 1 1 | 3 4 | 87 | | -0.215509 |
| 1 1 | 4 4 | 88 | | 0.199779 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.065213 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | 6526 | 0.066710 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.086566 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | 8341 | 0.066710 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.086566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.190939
Printed all double excitations greater than 0.059516
--------------------------
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= 0.308901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2579515473 7.0192186614
2 0.3040126646 8.2726054211
3 0.3090658074 8.4101084309
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.041727588620461
@@ 1 2 -106.995666471329557
@@ 1 3 -106.990613328544697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3926 %
Double Excitation Contribution (+/-): 1.2883 % / 2.3192 %
||T1||/||T2|| : 5.1692
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 | | 0.852725 |
| 1 1 | 2 4 | 86 | | 0.346235 |
| 1 1 | 3 4 | 87 | | -0.219395 |
| 1 1 | 4 4 | 88 | | 0.221243 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040175 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044807 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040175 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4903 %
Double Excitation Contribution (+/-): 1.0872 % / 1.4225 %
||T1||/||T2|| : 6.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.554665 |
| 2 2 | 2 1 | 114 | | -0.361168 |
| 3 3 | 1 1 | 128 | | 0.554665 |
| 3 3 | 2 1 | 129 | | -0.361168 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007346 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006356 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009634 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012111 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012609 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007356 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008088 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011157 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011907 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015053 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015998 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.010210 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010716 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008699 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009557 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007900 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006416 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009047 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010569 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010050 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011847 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007158 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008165 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007346 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006356 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009634 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012111 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012609 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007356 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008088 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011157 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011907 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015053 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015998 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010210 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010716 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008699 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009557 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007900 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008882 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006416 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009047 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010569 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010050 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011847 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007158 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008165 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012404 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027143 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014959 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015668 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007302 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021953 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013584 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007821 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010379 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013149 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028565 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027476 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011126 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027671 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023705 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015788 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012806 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011204 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012452 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014416 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017039 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027476 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011126 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023816 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.018566 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011707 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.012722 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006729 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008131 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008339 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008406 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009966 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027671 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023705 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.018566 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011707 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011293 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015788 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012806 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.012722 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.006729 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011204 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012452 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008131 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008339 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014416 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017039 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008406 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009966 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012404 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027143 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014959 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015668 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007302 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021953 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013584 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007821 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010379 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013149 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006885 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007534 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007534 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006885 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007534 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.006337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3192 %
Double Excitation Contribution (+/-): 0.6414 % / 2.0394 %
||T1||/||T2|| : 6.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.571711 |
| 2 2 | 2 1 | 114 | | 0.351758 |
| 3 3 | 1 1 | 128 | | 0.571711 |
| 3 3 | 2 1 | 129 | | -0.351758 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007832 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006785 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010093 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.012249 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.013188 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006893 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008124 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.011344 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.012694 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.015169 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.016764 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009531 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010819 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.008814 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009983 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008050 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009276 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009208 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010991 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010203 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012303 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006780 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008088 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007832 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006785 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010093 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012249 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.013188 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006893 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008124 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011344 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.012694 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015169 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016764 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.009531 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010819 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008814 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009983 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008050 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009276 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009208 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010991 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010203 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012303 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006780 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008088 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.013377 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028742 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.015776 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016338 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007632 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022814 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013913 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007928 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010366 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012997 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.031383 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011193 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030075 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.023036 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.031076 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.012242 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017877 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011185 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013557 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014853 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017837 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011193 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030075 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025289 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.010942 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.019891 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.013596 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007445 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009174 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008158 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009907 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023036 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.031076 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010942 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.019891 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.011443 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012242 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.017877 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.013596 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011185 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013557 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007445 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009174 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014853 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017837 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008158 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009907 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013377 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028742 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.015776 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016338 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007632 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022814 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013913 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007928 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010366 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012997 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007119 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007778 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007675 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007119 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007675 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.006549
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= 0.309066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257954 7.019273
2 0.304014 8.272644
3 0.309067 8.410148
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.990611876186179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3926 %
Double Excitation Contribution (+/-): 1.2883 % / 2.3192 %
||T1||/||T2|| : 5.1692
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 | | 0.852725 |
| 1 1 | 2 4 | 86 | | 0.346235 |
| 1 1 | 3 4 | 87 | | -0.219395 |
| 1 1 | 4 4 | 88 | | 0.221243 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040175 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044807 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040175 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4903 %
Double Excitation Contribution (+/-): 1.0872 % / 1.4225 %
||T1||/||T2|| : 6.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.554665 |
| 2 2 | 2 1 | 114 | | -0.361168 |
| 3 3 | 1 1 | 128 | | 0.554665 |
| 3 3 | 2 1 | 129 | | -0.361168 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007346 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006356 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009634 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012111 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012609 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007356 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008088 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011157 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011907 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015053 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015998 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.010210 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010716 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008699 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009557 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007900 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008882 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006416 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009047 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010569 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010050 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011847 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007158 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008165 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007346 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006356 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009634 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012111 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012609 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007356 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008088 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011157 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011907 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015053 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015998 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010210 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010716 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008699 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009557 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007900 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008882 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006416 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009047 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010569 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010050 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011847 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007158 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008165 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012404 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027143 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014959 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015668 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007302 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021953 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013584 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007821 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010379 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013149 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028565 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027476 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011126 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027671 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023705 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015788 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012806 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011204 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012452 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014416 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017039 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027476 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011126 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023816 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.018566 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011707 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.012722 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006729 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008131 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008339 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008406 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009966 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027671 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023705 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.018566 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011707 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011293 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015788 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012806 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.012722 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.006729 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011204 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012452 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008131 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008339 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014416 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017039 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008406 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009966 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012404 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027143 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014959 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015668 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007302 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021953 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013584 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007821 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010379 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013149 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006885 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007534 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007534 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006885 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007534 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.006337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3192 %
Double Excitation Contribution (+/-): 0.6414 % / 2.0394 %
||T1||/||T2|| : 6.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.571711 |
| 2 2 | 2 1 | 114 | | 0.351758 |
| 3 3 | 1 1 | 128 | | 0.571711 |
| 3 3 | 2 1 | 129 | | -0.351758 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.007832 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | -0.006785 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | 0.010093 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | 0.012249 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | -0.013188 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | -0.006893 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | 0.008124 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | 0.011344 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | -0.012694 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | 0.015169 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | -0.016764 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | -0.009531 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | 0.010819 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | -0.008814 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | 0.009983 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | 0.008050 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | -0.009276 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | -0.009208 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | 0.010991 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | -0.010203 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | 0.012303 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | 0.006780 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | -0.008088 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007832 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006785 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.010093 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012249 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.013188 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006893 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008124 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011344 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.012694 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015169 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.016764 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.009531 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010819 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008814 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009983 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.008050 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.009276 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009208 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010991 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010203 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.012303 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.006780 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008088 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | -0.013377 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | 0.028742 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | -0.015776 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | 0.016338 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | 0.007632 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | -0.022814 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | -0.013913 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | 0.007928 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | -0.010366 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | 0.012997 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | 0.031383 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | -0.011193 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | -0.030075 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | 0.023036 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | 0.031076 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | -0.012242 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.017877 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | 0.011185 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | 0.013557 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | -0.014853 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | -0.017837 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.011193 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.030075 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | 0.025289 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | -0.010942 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | -0.019891 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | 0.013596 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | -0.007445 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | -0.009174 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | 0.008158 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | 0.009907 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.023036 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.031076 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.010942 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.019891 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | 0.011443 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.012242 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.017877 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.013596 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011185 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.013557 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.007445 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.009174 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014853 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017837 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008158 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009907 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.013377 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.028742 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.015776 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.016338 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007632 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.022814 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013913 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007928 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010366 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012997 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | 0.007119 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007778 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | -0.007675 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.007119 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007675 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.006549
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= 0.304014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257974 7.019820
2 0.304013 8.272617
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.995666037608856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4016 %
Double Excitation Contribution (+/-): 1.2846 % / 2.3138 %
||T1||/||T2|| : 5.1759
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 | | 0.852781 |
| 1 1 | 2 4 | 86 | | 0.346226 |
| 1 1 | 3 4 | 87 | | -0.219381 |
| 1 1 | 4 4 | 88 | | 0.221256 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.040110 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044738 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.040110 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4945 %
Double Excitation Contribution (+/-): 1.0850 % / 1.4205 %
||T1||/||T2|| : 6.2379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | 0.554689 |
| 2 2 | 2 1 | 114 | | -0.361168 |
| 3 3 | 1 1 | 128 | | 0.554689 |
| 3 3 | 2 1 | 129 | | -0.361168 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | -0.007341 |
| 2 1 2 1 | 1 8 1 3 | 113 64 | (-) 6392 | 0.006354 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009632 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.012092 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012589 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.007347 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008078 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (+) 6418 | -0.011142 |
| 2 1 2 1 | 1 6 1 4 | 113 90 | (-) 6418 | 0.011891 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.015039 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015984 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.010202 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.010708 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.008693 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.009550 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (+) 6424 | -0.007895 |
| 2 1 2 1 | 1 12 1 4 | 113 96 | (-) 6424 | 0.008877 |
| 2 1 2 1 | 2 12 1 4 | 114 96 | (-) 6537 | -0.006413 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.009045 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.010566 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (+) 6427 | 0.010049 |
| 2 1 2 1 | 1 15 1 4 | 113 99 | (-) 6427 | -0.011845 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (+) 6540 | -0.007157 |
| 2 1 2 1 | 2 15 1 4 | 114 99 | (-) 6540 | 0.008163 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.007341 |
| 3 1 3 1 | 1 8 1 3 | 128 64 | (-) 8192 | 0.006354 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009632 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.012092 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012589 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.007347 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.008078 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (+) 8218 | -0.011142 |
| 3 1 3 1 | 1 6 1 4 | 128 90 | (-) 8218 | 0.011891 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.015039 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.015984 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.010202 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.010708 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.008693 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.009550 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (+) 8224 | -0.007895 |
| 3 1 3 1 | 1 12 1 4 | 128 96 | (-) 8224 | 0.008877 |
| 3 1 3 1 | 2 12 1 4 | 129 96 | (-) 8352 | -0.006413 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.009045 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.010566 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (+) 8227 | 0.010049 |
| 3 1 3 1 | 1 15 1 4 | 128 99 | (-) 8227 | -0.011845 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (+) 8355 | -0.007157 |
| 3 1 3 1 | 2 15 1 4 | 129 99 | (-) 8355 | 0.008163 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.012383 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.027113 |
| 2 2 2 2 | 4 1 1 1 | 116 113 | (-) 6783 | 0.014947 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.015662 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.007299 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021949 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.013569 |
| 2 2 2 2 | 4 2 1 1 | 116 114 | (-) 6784 | -0.007814 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.010375 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.013147 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.028512 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.027433 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.011108 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.027638 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.023673 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (+) 8628 | 0.015770 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | 0.012792 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.011198 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.012447 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014412 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017035 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.027433 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | -0.011108 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.023785 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.018550 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.011693 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (+) 8629 | -0.012710 |
| 3 2 3 2 | 4 2 1 1 | 131 114 | (-) 8629 | -0.006723 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.008128 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.008335 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.008405 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009963 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.027638 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.023673 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.018550 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.011693 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.011290 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (+) 8244 | 0.015770 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.012792 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (+) 8372 | -0.012710 |
| 3 2 3 2 | 2 4 1 1 | 129 116 | (-) 8372 | 0.006723 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.011198 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.012447 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.008128 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.008335 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.014412 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.017035 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.008405 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009963 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.012383 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.027113 |
| 3 3 3 3 | 4 1 1 1 | 131 128 | (-) 8643 | 0.014947 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.015662 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.007299 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021949 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.013569 |
| 3 3 3 3 | 4 2 1 1 | 131 129 | (-) 8644 | -0.007814 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.010375 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.013147 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006884 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | 0.007533 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007533 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006884 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007533 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.006332
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258086 7.022883
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258088 7.022919
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.041591612549780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4856 %
Double Excitation Contribution (+/-): 1.2463 % / 2.2681 %
||T1||/||T2|| : 5.2397
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 | | 0.853065 |
| 1 1 | 2 4 | 86 | | 0.346516 |
| 1 1 | 3 4 | 87 | | -0.219241 |
| 1 1 | 4 4 | 88 | | 0.221580 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.039439 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.044098 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.039439 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.044098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037494
*******************************************************************************
--------------------------
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= 0.332329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2482297207 6.7546743036
2 0.3246873687 8.8351927368
3 0.3317865430 9.0283710961
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.051449415182518
@@ 2 2 -106.974991767266715
@@ 2 3 -106.967892592971523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0613 %
Double Excitation Contribution : 8.9387 %
||T1||/||T2|| : 3.1918
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 | | 0.838339 |
| 1 2 | 2 1 | 62 | | 0.334393 |
| 1 2 | 3 1 | 63 | | -0.202181 |
| 1 2 | 4 1 | 64 | | 0.209218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066768 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.085270 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074090 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.097437 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5155 %
Double Excitation Contribution : 8.4845 %
||T1||/||T2|| : 3.2842
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 | | 0.792510 |
| 2 1 | 2 4 | 47 | | -0.480523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062534 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.082975 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060726 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7509 %
Double Excitation Contribution : 8.2491 %
||T1||/||T2|| : 3.3350
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 | | -0.271924 |
| 1 2 | 2 1 | 62 | | 0.763954 |
| 1 2 | 3 1 | 63 | | 0.406210 |
| 1 2 | 4 1 | 64 | | 0.199008 |
| 1 2 | 6 1 | 66 | | -0.206934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.060615 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.088900 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063792 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.075594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057443
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= 0.331787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248230 6.754671
2 0.324687 8.835178
3 0.331786 9.028351
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.967893337572050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0613 %
Double Excitation Contribution : 8.9387 %
||T1||/||T2|| : 3.1918
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 | | 0.838339 |
| 1 2 | 2 1 | 62 | | 0.334394 |
| 1 2 | 3 1 | 63 | | -0.202181 |
| 1 2 | 4 1 | 64 | | 0.209219 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066768 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.085270 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.074090 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.097437 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5155 %
Double Excitation Contribution : 8.4845 %
||T1||/||T2|| : 3.2842
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 | | 0.792510 |
| 2 1 | 2 4 | 47 | | -0.480523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062534 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.082975 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060726 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7509 %
Double Excitation Contribution : 8.2491 %
||T1||/||T2|| : 3.3350
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 | | -0.271924 |
| 1 2 | 2 1 | 62 | | 0.763953 |
| 1 2 | 3 1 | 63 | | 0.406210 |
| 1 2 | 4 1 | 64 | | 0.199008 |
| 1 2 | 6 1 | 66 | | -0.206934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 3 4 | 34 94 | 8776 | 0.060615 |
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.088900 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063792 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.075594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057443
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= 0.324687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248242 6.754999
2 0.324698 8.835478
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.974981273779775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0876 %
Double Excitation Contribution : 8.9124 %
||T1||/||T2|| : 3.1969
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 | | 0.838464 |
| 1 2 | 2 1 | 62 | | 0.334440 |
| 1 2 | 3 1 | 63 | | -0.202215 |
| 1 2 | 4 1 | 64 | | 0.209238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.066571 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.085079 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.073921 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.097264 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190880
Printed all double excitations greater than 0.059707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5398 %
Double Excitation Contribution : 8.4602 %
||T1||/||T2|| : 3.2894
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 | | 0.792647 |
| 2 1 | 2 4 | 47 | | -0.480551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.062363 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.082801 |
| 2 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.060549 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.081463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191353
Printed all double excitations greater than 0.058173
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248366 6.758380
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248366 6.758382
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.051313161992738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3313 %
Double Excitation Contribution : 8.6687 %
||T1||/||T2|| : 3.2459
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 | | 0.839622 |
| 1 2 | 2 1 | 62 | | 0.334919 |
| 1 2 | 3 1 | 63 | | -0.202319 |
| 1 2 | 4 1 | 64 | | 0.209487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064690 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.083259 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.072348 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.095672 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058885
*******************************************************************************
--------------------------
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= 0.328474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466322036 6.7112036517
2 0.3229465194 8.7878218178
3 0.3284963694 8.9388409188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.053046932293640
@@ 2 2 -106.976732616561719
@@ 2 3 -106.971182766548125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8166 %
Double Excitation Contribution (+/-): 0.9149 % / 2.2685 %
||T1||/||T2|| : 5.5148
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 | | 0.853557 |
| 1 2 | 2 1 | 62 | | 0.358970 |
| 1 2 | 3 1 | 63 | | -0.199047 |
| 1 2 | 4 1 | 64 | | 0.231468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038980 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.043367 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.036010 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.048645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution (+/-): 0.9872 % / 2.1379 %
||T1||/||T2|| : 5.5678
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 | | 0.804479 |
| 2 1 | 2 4 | 47 | | -0.503826 |
| 2 1 | 3 4 | 48 | | 0.197228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041240 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037408 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0930 %
Double Excitation Contribution (+/-): 0.8229 % / 2.0841 %
||T1||/||T2|| : 5.7793
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 | | -0.306225 |
| 1 2 | 2 1 | 62 | | 0.760835 |
| 1 2 | 3 1 | 63 | | 0.417674 |
| 1 2 | 4 1 | 64 | | 0.222110 |
| 1 2 | 6 1 | 66 | | -0.238390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.041634 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.037830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034100
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= 0.328496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246632 6.711210
2 0.322947 8.787828
3 0.328497 8.938847
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.971182543044151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8166 %
Double Excitation Contribution (+/-): 0.9149 % / 2.2685 %
||T1||/||T2|| : 5.5148
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 | | 0.853557 |
| 1 2 | 2 1 | 62 | | 0.358970 |
| 1 2 | 3 1 | 63 | | -0.199047 |
| 1 2 | 4 1 | 64 | | 0.231468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038980 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.043367 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.036010 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.048645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution (+/-): 0.9872 % / 2.1379 %
||T1||/||T2|| : 5.5678
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 | | 0.804479 |
| 2 1 | 2 4 | 47 | | -0.503826 |
| 2 1 | 3 4 | 48 | | 0.197228 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041240 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037408 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0930 %
Double Excitation Contribution (+/-): 0.8229 % / 2.0841 %
||T1||/||T2|| : 5.7793
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 | | -0.306225 |
| 1 2 | 2 1 | 62 | | 0.760834 |
| 1 2 | 3 1 | 63 | | 0.417674 |
| 1 2 | 4 1 | 64 | | 0.222110 |
| 1 2 | 6 1 | 66 | | -0.238390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.041634 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.037830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034100
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= 0.322947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246649 6.711651
2 0.322960 8.788176
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.976719617046641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8243 %
Double Excitation Contribution (+/-): 0.9124 % / 2.2633 %
||T1||/||T2|| : 5.5217
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 | | 0.853599 |
| 1 2 | 2 1 | 62 | | 0.358977 |
| 1 2 | 3 1 | 63 | | -0.199067 |
| 1 2 | 4 1 | 64 | | 0.231458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.038912 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.043300 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035942 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.048581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8822 %
Double Excitation Contribution (+/-): 0.9845 % / 2.1332 %
||T1||/||T2|| : 5.5744
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 | | 0.804533 |
| 2 1 | 2 4 | 47 | | -0.503830 |
| 2 1 | 3 4 | 48 | | 0.197212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041176 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037345 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035315
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246717 6.713500
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.052962560487401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9259 %
Double Excitation Contribution (+/-): 0.8768 % / 2.1973 %
||T1||/||T2|| : 5.6152
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 | | 0.853871 |
| 1 2 | 2 1 | 62 | | 0.359471 |
| 1 2 | 3 1 | 63 | | -0.198838 |
| 1 2 | 4 1 | 64 | | 0.231890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.037900 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.042348 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | (-) 8634 | -0.035082 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.047725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035066
*******************************************************************************
--------------------------
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= 0.332329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2482297207 6.7546743036
2 0.3246873687 8.8351927368
3 0.3317865430 9.0283710961
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.051449415182532
@@ 3 2 -106.974991767266715
@@ 3 3 -106.967892592971523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0613 %
Double Excitation Contribution : 8.9387 %
||T1||/||T2|| : 3.1918
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 | | 0.838339 |
| 1 3 | 2 1 | 68 | | 0.334393 |
| 1 3 | 3 1 | 69 | | -0.202181 |
| 1 3 | 4 1 | 70 | | 0.209218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074090 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.097437 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066360 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066768 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.085270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5155 %
Double Excitation Contribution : 8.4845 %
||T1||/||T2|| : 3.2842
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 | | 0.792510 |
| 3 1 | 2 4 | 47 | | -0.480523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060726 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081640 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062534 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.082975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7509 %
Double Excitation Contribution : 8.2491 %
||T1||/||T2|| : 3.3350
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 | | -0.271924 |
| 1 3 | 2 1 | 68 | | 0.763954 |
| 1 3 | 3 1 | 69 | | 0.406210 |
| 1 3 | 4 1 | 70 | | 0.199008 |
| 1 3 | 6 1 | 72 | | -0.206934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.075594 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.060615 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.088900 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057443
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= 0.331787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248230 6.754671
2 0.324687 8.835178
3 0.331786 9.028351
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.967893337572065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0613 %
Double Excitation Contribution : 8.9387 %
||T1||/||T2|| : 3.1918
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 | | 0.838339 |
| 1 3 | 2 1 | 68 | | 0.334394 |
| 1 3 | 3 1 | 69 | | -0.202181 |
| 1 3 | 4 1 | 70 | | 0.209219 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.074090 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.097437 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066360 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066768 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.085270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190852
Printed all double excitations greater than 0.059795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5155 %
Double Excitation Contribution : 8.4845 %
||T1||/||T2|| : 3.2842
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 | | 0.792510 |
| 3 1 | 2 4 | 47 | | -0.480523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060726 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081640 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062534 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.082975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.191328
Printed all double excitations greater than 0.058256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7509 %
Double Excitation Contribution : 8.2491 %
||T1||/||T2|| : 3.3350
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 | | -0.271924 |
| 1 3 | 2 1 | 68 | | 0.763953 |
| 1 3 | 3 1 | 69 | | 0.406210 |
| 1 3 | 4 1 | 70 | | 0.199008 |
| 1 3 | 6 1 | 72 | | -0.206934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.075594 |
| 3 1 1 1 | 10 19 4 4 | 55 103 | 9643 | 0.060615 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.088900 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057443
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= 0.324687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248242 6.754999
2 0.324698 8.835478
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.974981273779790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0876 %
Double Excitation Contribution : 8.9124 %
||T1||/||T2|| : 3.1969
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 | | 0.838464 |
| 1 3 | 2 1 | 68 | | 0.334440 |
| 1 3 | 3 1 | 69 | | -0.202215 |
| 1 3 | 4 1 | 70 | | 0.209238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.073921 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.097264 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066352 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.066571 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.085079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190880
Printed all double excitations greater than 0.059707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5398 %
Double Excitation Contribution : 8.4602 %
||T1||/||T2|| : 3.2894
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 | | 0.792647 |
| 3 1 | 2 4 | 47 | | -0.480551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 14 2 3 | 18 70 | 6504 | 0.060549 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.081463 |
| 3 1 1 1 | 3 14 3 3 | 33 70 | 6519 | 0.062363 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.082801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.191353
Printed all double excitations greater than 0.058173
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248366 6.758380
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248366 6.758382
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.051313161992738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3313 %
Double Excitation Contribution : 8.6687 %
||T1||/||T2|| : 3.2459
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 | | 0.839622 |
| 1 3 | 2 1 | 68 | | 0.334919 |
| 1 3 | 3 1 | 69 | | -0.202319 |
| 1 3 | 4 1 | 70 | | 0.209487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.072348 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.095672 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066293 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064690 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.083259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191135
Printed all double excitations greater than 0.058885
*******************************************************************************
--------------------------
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= 0.328474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2466322036 6.7112036517
2 0.3229465194 8.7878218178
3 0.3284963694 8.9388409188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.053046932293640
@@ 3 2 -106.976732616561719
@@ 3 3 -106.971182766548125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8166 %
Double Excitation Contribution (+/-): 0.9149 % / 2.2685 %
||T1||/||T2|| : 5.5148
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 | | 0.853557 |
| 1 3 | 2 1 | 68 | | 0.358970 |
| 1 3 | 3 1 | 69 | | -0.199047 |
| 1 3 | 4 1 | 70 | | 0.231468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.036010 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.048645 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.043367 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution (+/-): 0.9872 % / 2.1379 %
||T1||/||T2|| : 5.5678
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 | | 0.804479 |
| 3 1 | 2 4 | 47 | | -0.503826 |
| 3 1 | 3 4 | 48 | | 0.197228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041343 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041240 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0930 %
Double Excitation Contribution (+/-): 0.8229 % / 2.0841 %
||T1||/||T2|| : 5.7793
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 | | -0.306225 |
| 1 3 | 2 1 | 68 | | 0.760835 |
| 1 3 | 3 1 | 69 | | 0.417674 |
| 1 3 | 4 1 | 70 | | 0.222110 |
| 1 3 | 6 1 | 72 | | -0.238390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.037830 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.041634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034100
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= 0.328496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246632 6.711210
2 0.322947 8.787828
3 0.328497 8.938847
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.971182543044151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8166 %
Double Excitation Contribution (+/-): 0.9149 % / 2.2685 %
||T1||/||T2|| : 5.5148
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 | | 0.853557 |
| 1 3 | 2 1 | 68 | | 0.358970 |
| 1 3 | 3 1 | 69 | | -0.199047 |
| 1 3 | 4 1 | 70 | | 0.231468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.036010 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.048645 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.043367 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196791
Printed all double excitations greater than 0.035684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution (+/-): 0.9872 % / 2.1379 %
||T1||/||T2|| : 5.5678
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 | | 0.804479 |
| 3 1 | 2 4 | 47 | | -0.503826 |
| 3 1 | 3 4 | 48 | | 0.197228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041343 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041240 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0930 %
Double Excitation Contribution (+/-): 0.8229 % / 2.0841 %
||T1||/||T2|| : 5.7793
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 | | -0.306225 |
| 1 3 | 2 1 | 68 | | 0.760834 |
| 1 3 | 3 1 | 69 | | 0.417674 |
| 1 3 | 4 1 | 70 | | 0.222110 |
| 1 3 | 6 1 | 72 | | -0.238390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.037830 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.041634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197072
Printed all double excitations greater than 0.034100
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= 0.322947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246649 6.711651
2 0.322960 8.788176
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.976719617046641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8243 %
Double Excitation Contribution (+/-): 0.9124 % / 2.2633 %
||T1||/||T2|| : 5.5217
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 | | 0.853599 |
| 1 3 | 2 1 | 68 | | 0.358977 |
| 1 3 | 3 1 | 69 | | -0.199067 |
| 1 3 | 4 1 | 70 | | 0.231458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035942 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.048581 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.043300 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.038912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8822 %
Double Excitation Contribution (+/-): 0.9845 % / 2.1332 %
||T1||/||T2|| : 5.5744
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 | | 0.804533 |
| 3 1 | 2 4 | 47 | | -0.503830 |
| 3 1 | 3 4 | 48 | | 0.197212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.041278 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.041176 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.037345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035315
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246717 6.713500
Converged root to diff. -0.000068 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.052962560487416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9259 %
Double Excitation Contribution (+/-): 0.8768 % / 2.1973 %
||T1||/||T2|| : 5.6152
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 | | 0.853871 |
| 1 3 | 2 1 | 68 | | 0.359471 |
| 1 3 | 3 1 | 69 | | -0.198838 |
| 1 3 | 4 1 | 70 | | 0.231890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 18 1 4 | 7 102 | (-) 9501 | -0.035082 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.047725 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.042348 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.037900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196902
Printed all double excitations greater than 0.035066
*******************************************************************************
--------------------------
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= 0.393824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3115455397 8.4775853798
2 0.3129390072 8.5155035602
3 0.3926526554 10.6846222671
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.988133596224770
@@ 4 2 -106.986740128691935
@@ 4 3 -106.907026480532821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4549 %
Double Excitation Contribution : 8.5451 %
||T1||/||T2|| : 3.2715
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 | | 0.564275 |
| 2 3 | 2 1 | 41 | | -0.334158 |
| 3 2 | 1 1 | 25 | | 0.564274 |
| 3 2 | 2 1 | 26 | | -0.334157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064861 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.064861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6619 %
Double Excitation Contribution : 8.3381 %
||T1||/||T2|| : 3.3156
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 | | -0.566460 |
| 2 3 | 2 1 | 41 | | 0.332612 |
| 3 2 | 1 1 | 25 | | 0.566466 |
| 3 2 | 2 1 | 26 | | -0.332615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064517 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058124 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.058124 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.064516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.191480
Printed all double excitations greater than 0.057752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4839 %
Double Excitation Contribution : 8.5161 %
||T1||/||T2|| : 3.2776
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 | | 0.358097 |
| 2 3 | 2 1 | 41 | | 0.548441 |
| 3 2 | 1 1 | 25 | | 0.358190 |
| 3 2 | 2 1 | 26 | | 0.548584 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.061094 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.061110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.191294
Printed all double excitations greater than 0.058365
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= 0.392653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311545 8.477577
2 0.312943 8.515617
3 0.392656 10.684719
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.907022918329076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4548 %
Double Excitation Contribution : 8.5452 %
||T1||/||T2|| : 3.2715
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 | | 0.564278 |
| 2 3 | 2 1 | 41 | | -0.334153 |
| 3 2 | 1 1 | 25 | | 0.564277 |
| 3 2 | 2 1 | 26 | | -0.334152 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064863 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.064863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.191264
Printed all double excitations greater than 0.058464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6659 %
Double Excitation Contribution : 8.3341 %
||T1||/||T2|| : 3.3165
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 | | -0.566503 |
| 2 3 | 2 1 | 41 | | 0.332573 |
| 3 2 | 1 1 | 25 | | 0.566503 |
| 3 2 | 2 1 | 26 | | -0.332572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.064503 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.058106 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | 0.058106 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.064503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.191485
Printed all double excitations greater than 0.057738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4876 %
Double Excitation Contribution : 8.5124 %
||T1||/||T2|| : 3.2783
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 | | 0.358107 |
| 2 3 | 2 1 | 41 | | 0.548448 |
| 3 2 | 1 1 | 25 | | 0.358199 |
| 3 2 | 2 1 | 26 | | 0.548590 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.061081 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.061096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.191298
Printed all double excitations greater than 0.058352
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= 0.312943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311601 8.479104
2 0.312985 8.516752
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.986694261326122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6754 %
Double Excitation Contribution : 8.3246 %
||T1||/||T2|| : 3.3185
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 | | 0.565073 |
| 2 3 | 2 1 | 41 | | -0.334408 |
| 3 2 | 1 1 | 25 | | 0.565073 |
| 3 2 | 2 1 | 26 | | -0.334408 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063798 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.063798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.191495
Printed all double excitations greater than 0.057705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8886 %
Double Excitation Contribution : 8.1114 %
||T1||/||T2|| : 3.3657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.567327 |
| 2 3 | 2 1 | 41 | | 0.332764 |
| 3 2 | 1 1 | 25 | | 0.567327 |
| 3 2 | 2 1 | 26 | | -0.332764 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063448 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | 0.063448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.191717
Printed all double excitations greater than 0.056961
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311601 8.479097
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.988078052723452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6786 %
Double Excitation Contribution : 8.3214 %
||T1||/||T2|| : 3.3192
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 | | 0.565076 |
| 2 3 | 2 1 | 41 | | -0.334417 |
| 3 2 | 1 1 | 25 | | 0.565076 |
| 3 2 | 2 1 | 26 | | -0.334417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.063778 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.063778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.191498
Printed all double excitations greater than 0.057694
*******************************************************************************
--------------------------
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= 0.392499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3090585922 8.4099120969
2 0.3126744558 8.5083047505
3 0.3916442731 10.6571827890
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.990620543689232
@@ 4 2 -106.987004680090749
@@ 4 3 -106.908034862830220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2336 %
Double Excitation Contribution (+/-): 0.6632 % / 2.1031 %
||T1||/||T2|| : 5.9286
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 | | 0.571536 |
| 2 3 | 2 1 | 41 | | -0.351557 |
| 3 2 | 1 1 | 25 | | 0.571536 |
| 3 2 | 2 1 | 26 | | -0.351557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007127 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007127 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007689 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007791 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007791 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007689 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007891 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006818 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010102 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017041 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023493 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032437 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018357 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016638 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007537 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022836 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007095 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008309 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009680 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010957 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007931 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012206 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011214 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015900 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010336 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007514 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008982 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008181 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009927 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012669 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013570 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011630 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012978 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015461 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.017038 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008929 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010093 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008126 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009353 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009234 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011021 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010222 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012326 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016638 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007537 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022836 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006793 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008104 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011616 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007931 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012206 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015900 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010336 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008982 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009927 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015496 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011616 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021249 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023679 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028639 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012567 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015981 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011306 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013495 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014900 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017920 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006793 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008104 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007891 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015496 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021249 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028639 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015981 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009359 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013709 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018501 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011518 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010689 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013019 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012669 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013570 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011630 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012978 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015461 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017038 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008929 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010093 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008126 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009353 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009234 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011021 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010222 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012326 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009359 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013709 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018501 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011518 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010689 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013019 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006818 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010102 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013495 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017920 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017041 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023493 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032437 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018357 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007095 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008309 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009680 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010957 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023679 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011214 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011306 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007514 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012567 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014900 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197214
Printed all double excitations greater than 0.006653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1109 %
Double Excitation Contribution (+/-): 0.6984 % / 2.1907 %
||T1||/||T2|| : 5.7977
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 | | -0.582368 |
| 2 3 | 2 1 | 41 | | 0.342706 |
| 3 2 | 1 1 | 25 | | 0.582368 |
| 3 2 | 2 1 | 26 | | -0.342706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007286 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007286 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007868 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007868 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007868 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007868 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008062 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006965 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010294 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.018176 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024544 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033474 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018948 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017057 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007721 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023352 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006975 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008159 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009487 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010717 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007835 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012127 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011478 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015641 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010256 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007790 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008789 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008261 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009559 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012970 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013869 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011887 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013280 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015782 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017375 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009117 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010295 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008264 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009525 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009422 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011236 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010398 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012543 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017057 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007721 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023352 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007890 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.012307 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007835 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012127 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015641 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010256 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008789 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009559 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015915 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012307 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021799 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024803 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029332 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013161 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016343 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011835 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013739 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015483 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018209 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007890 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008062 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015915 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021799 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029332 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.016343 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010579 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014313 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018642 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011572 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010586 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012786 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012970 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013869 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011887 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013280 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015782 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017375 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009117 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010295 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008264 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009525 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009422 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011236 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010398 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012543 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010579 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014313 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018642 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011572 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010586 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012786 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006965 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010294 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013739 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018209 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.018176 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024544 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033474 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018948 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006975 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008159 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009487 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010717 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024803 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011478 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011835 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007790 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013161 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015483 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.006799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9271 %
Double Excitation Contribution (+/-): 0.8699 % / 2.2029 %
||T1||/||T2|| : 5.6163
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 | | 0.381865 |
| 2 3 | 2 1 | 41 | | 0.553287 |
| 3 2 | 1 1 | 25 | | 0.381861 |
| 3 2 | 2 1 | 26 | | 0.553281 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007427 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007537 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007537 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007428 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012032 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016705 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023055 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012213 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010803 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016216 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009791 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.011631 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013005 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010435 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011666 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.014821 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.016764 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016101 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019329 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.023290 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.026782 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008913 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.015510 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011040 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013421 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013883 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016848 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007901 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008890 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009109 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.009226 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.010166 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010144 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010995 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007260 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008053 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007892 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010803 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016216 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007514 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010283 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012394 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028309 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016101 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019329 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.026782 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.015510 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013421 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016848 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011125 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028309 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015755 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019841 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020806 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012811 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010541 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007342 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008539 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010923 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013002 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008248 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.009480 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008287 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009525 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008603 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010379 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010283 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012393 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011125 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015755 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020806 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.010541 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009791 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016794 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021819 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.030549 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.017684 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016323 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007100 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021634 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008889 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009109 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009226 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010165 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010144 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010995 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007260 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008053 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007892 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007514 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016793 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021819 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.030549 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.017683 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016323 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007100 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021634 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008539 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013002 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012032 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016705 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023056 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.012213 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.011631 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013005 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010435 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011666 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.014821 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.016764 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008248 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.009480 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008287 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009525 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008603 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010380 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019841 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.023291 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007342 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011041 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012811 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008913 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010923 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013884 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.007012
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= 0.391644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309050 8.409691
2 0.312666 8.508083
3 0.391636 10.656945
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.908043598883935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2336 %
Double Excitation Contribution (+/-): 0.6632 % / 2.1031 %
||T1||/||T2|| : 5.9286
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 | | 0.571541 |
| 2 3 | 2 1 | 41 | | -0.351550 |
| 3 2 | 1 1 | 25 | | 0.571541 |
| 3 2 | 2 1 | 26 | | -0.351550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007127 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007127 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007689 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007791 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007791 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007689 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007891 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006818 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010102 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017041 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023494 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032437 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018357 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016638 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007538 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022836 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.007095 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008309 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009680 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010957 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007931 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012206 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011214 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015900 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010336 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007514 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008981 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008180 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009927 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012669 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013570 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011630 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012978 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015461 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.017038 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008929 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010094 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008126 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009353 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009235 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011021 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010222 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012326 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016638 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007538 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022836 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006793 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008103 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011616 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007931 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.012206 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015900 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010336 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008981 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009927 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015496 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011616 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021250 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023679 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028640 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012568 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015981 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011306 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013495 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014901 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017921 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006793 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008103 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007891 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.015496 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.021249 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028640 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015981 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009359 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013709 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018501 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011518 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010689 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.013019 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012669 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013570 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011630 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012978 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015461 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017038 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008929 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010094 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008126 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009353 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009235 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011021 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010222 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012326 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009359 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013709 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018501 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011518 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010689 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.013019 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006818 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010102 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013495 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017921 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.017041 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.023494 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.032437 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018357 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.007095 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008309 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009680 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010957 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023679 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.011214 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011306 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007514 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012568 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014901 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197214
Printed all double excitations greater than 0.006653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1109 %
Double Excitation Contribution (+/-): 0.6984 % / 2.1907 %
||T1||/||T2|| : 5.7977
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 | | -0.582368 |
| 2 3 | 2 1 | 41 | | 0.342706 |
| 3 2 | 1 1 | 25 | | 0.582368 |
| 3 2 | 2 1 | 26 | | -0.342706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007286 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007286 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007868 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007868 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007868 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007868 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008062 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006965 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010294 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.018176 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.024544 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.033474 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018948 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.017057 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007721 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023352 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006975 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008159 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009487 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010717 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007835 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.012127 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011478 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015641 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010256 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007790 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008789 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008261 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009559 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012970 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013869 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011887 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013280 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015782 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017375 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009117 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010295 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008264 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009525 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009422 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011236 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010398 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012543 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.017057 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007721 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023352 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007890 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.012307 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007835 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.012127 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015641 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010256 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008789 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009559 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015915 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.012307 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021799 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024803 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.029332 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.013161 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.016343 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011835 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013739 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015483 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018209 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007890 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008062 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015915 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021799 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.029332 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.016343 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010579 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014313 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018642 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011572 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010586 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012786 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012970 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013869 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011887 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013280 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015782 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017375 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009117 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010295 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008264 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009525 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009422 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011236 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010398 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012543 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010579 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014313 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018642 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011572 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010586 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012786 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006965 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010294 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013739 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018209 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.018176 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.024544 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.033474 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018948 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006975 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.008159 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009487 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010717 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024803 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011478 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011835 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007790 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.013161 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015483 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.006799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9271 %
Double Excitation Contribution (+/-): 0.8699 % / 2.2029 %
||T1||/||T2|| : 5.6163
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 | | 0.381857 |
| 2 3 | 2 1 | 41 | | 0.553293 |
| 3 2 | 1 1 | 25 | | 0.381852 |
| 3 2 | 2 1 | 26 | | 0.553286 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | -0.007428 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007537 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007537 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | -0.007428 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012032 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.016705 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023055 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.012213 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010803 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016216 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009791 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.011631 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013005 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.010435 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011666 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.014821 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.016764 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.016101 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019329 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.023291 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.026782 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (+) 12517 | 0.008913 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.015510 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.011041 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.013421 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013883 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016848 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | 0.007901 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.008889 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.009109 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.009226 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.010165 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010144 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010995 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007260 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.008053 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.007892 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010803 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016216 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | -0.007514 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | 0.010283 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.012394 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.028309 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.016102 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019329 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.026782 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.015510 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.013421 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016848 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.011124 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.028309 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.015755 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.019840 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.020805 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012810 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.010541 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.007341 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008539 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.010923 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013001 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.008248 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.009480 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.008287 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.009525 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.008603 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.010380 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | 0.010283 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | -0.012394 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.011124 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.015755 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.020806 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.010541 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009791 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.016794 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021819 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.030550 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.017684 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016323 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.007100 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021634 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.008889 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.009109 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.009225 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.010165 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010144 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010995 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007260 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.008053 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.007892 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | -0.007514 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.016793 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021819 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.030549 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.017684 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016323 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.007100 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021634 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008539 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013002 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012032 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.016705 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023055 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.012213 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.011631 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013005 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | -0.010435 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | 0.011666 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.014821 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.016764 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.008248 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.009480 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.008287 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.009525 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.008603 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.010380 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.019840 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.023291 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.007342 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.011041 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012811 |
| 3 2 2 2 | 6 1 1 1 | 30 113 | (+) 14914 | -0.008913 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.010923 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013884 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | 0.007901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.007012
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= 0.312666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309069 8.410203
2 0.312704 8.509120
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.986974705249409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3156 %
Double Excitation Contribution (+/-): 0.6424 % / 2.0420 %
||T1||/||T2|| : 6.0209
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 | | 0.571788 |
| 2 3 | 2 1 | 41 | | -0.351656 |
| 3 2 | 1 1 | 25 | | 0.571788 |
| 3 2 | 2 1 | 26 | | -0.351656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007120 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007120 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007677 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007780 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007780 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007677 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007836 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006788 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010095 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016529 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022918 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031872 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018049 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016530 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007505 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022787 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006897 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008128 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009534 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010822 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007625 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011886 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010954 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015595 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010166 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007447 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008911 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008157 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009901 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012269 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013207 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011362 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012712 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015185 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.016781 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008821 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009991 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008056 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009282 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009211 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010996 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010206 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012307 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016530 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007505 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022787 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006778 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008086 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011218 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007625 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011886 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015595 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010166 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008911 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009901 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014909 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011218 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020597 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023073 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028012 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012260 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015640 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011192 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013378 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014857 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017872 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006778 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008086 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007836 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014909 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020597 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.028012 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015640 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009084 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013414 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018218 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011360 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010625 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012992 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012269 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013207 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011362 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012712 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015185 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016781 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008821 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009991 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008056 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009282 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009211 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010996 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010206 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012307 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009084 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013414 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018218 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011360 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010625 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012992 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006788 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010095 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013378 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017872 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016529 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022918 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031872 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018049 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006897 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008128 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009534 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010822 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023073 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010954 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011192 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007447 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012260 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014857 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.006554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1945 %
Double Excitation Contribution (+/-): 0.6762 % / 2.1293 %
||T1||/||T2|| : 5.8859
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 | | -0.582767 |
| 2 3 | 2 1 | 41 | | 0.342660 |
| 3 2 | 1 1 | 25 | | 0.582767 |
| 3 2 | 2 1 | 26 | | -0.342660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007281 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | 0.007281 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007857 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007857 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | -0.007857 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007857 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.008010 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006937 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010294 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.017719 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.023986 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.032907 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018639 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016948 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007689 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.023312 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006776 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.007974 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009339 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010578 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007543 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011829 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.011209 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015347 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010094 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007717 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008716 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008232 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009535 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | 0.012557 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | -0.013496 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | 0.011606 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | -0.013004 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | 0.015498 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | -0.017111 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | -0.009006 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | 0.010190 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.008193 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.009454 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.009402 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.011214 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | -0.010386 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | 0.012528 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | -0.016948 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | -0.007689 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | 0.023312 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | -0.007871 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.011892 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.007543 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.011829 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.015347 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | -0.010094 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.008716 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.009535 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.015325 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011892 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.021147 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.024177 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.028705 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012843 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015997 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011717 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013622 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.015442 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.018170 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.007871 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.008010 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | -0.015325 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.021147 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | -0.028705 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | 0.015997 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.010383 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.014050 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.018361 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | -0.011419 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.010521 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.012757 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012557 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013496 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011606 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.013004 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015498 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.017111 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009006 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010190 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008193 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009454 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009402 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011214 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010386 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012528 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.010383 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.014050 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018361 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011419 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010521 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012757 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | -0.006937 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | 0.010294 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | -0.013622 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | 0.018170 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | -0.017719 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.023986 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | -0.032907 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.018639 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.006776 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.007974 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.009339 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.010578 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | -0.024177 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.011209 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | -0.011717 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.007717 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.012843 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | 0.015442 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.008232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197175
Printed all double excitations greater than 0.006700
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309066 8.410116
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.990613041749057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3186 %
Double Excitation Contribution (+/-): 0.6416 % / 2.0398 %
||T1||/||T2|| : 6.0245
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 | | 0.571805 |
| 2 3 | 2 1 | 41 | | -0.351655 |
| 3 2 | 1 1 | 25 | | 0.571805 |
| 3 2 | 2 1 | 26 | | -0.351655 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007119 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007119 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007676 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007780 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007780 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | -0.007676 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007833 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006786 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.010094 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.016507 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.022891 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.031843 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.018037 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.016527 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.007504 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022785 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006893 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008123 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.009530 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.010817 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | -0.007621 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.011879 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.010943 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.015588 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.010162 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.007444 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.008910 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.008156 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009903 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012254 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013192 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.011347 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.012697 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.015173 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.016768 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008816 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009985 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | -0.008051 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | 0.009277 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009209 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010993 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (+) 14473 | 0.010204 |
| 4 1 1 1 | 3 21 4 4 | 21 105 | (-) 14473 | -0.012305 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.016527 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.007504 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022785 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (+) 14615 | -0.006778 |
| 4 1 1 1 | 1 24 1 4 | 1 108 | (-) 14615 | 0.008086 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.011202 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | -0.007621 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.011879 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.015588 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.010162 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.008910 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009903 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.014889 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.011202 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.020575 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.023045 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.027988 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.012249 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.015629 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.011188 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.013375 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014854 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017870 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (+) 12485 | -0.006778 |
| 3 1 2 1 | 7 12 1 3 | 31 68 | (-) 12485 | 0.008086 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | -0.007833 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.014889 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.020575 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.027988 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.015629 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.009079 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.013406 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.018209 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.011355 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.010625 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012994 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012254 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013192 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.011347 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.012697 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.015173 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.016768 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008816 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009985 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.008051 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.009277 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009209 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010993 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (+) 12343 | 0.010204 |
| 2 1 3 1 | 12 9 1 3 | 51 65 | (-) 12343 | -0.012305 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.009079 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.013406 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.018209 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.011355 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.010625 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012994 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006786 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.010094 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.013375 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017870 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.016507 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.022891 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.031843 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.018037 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006893 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008123 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.009530 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.010817 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.023045 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.010943 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.011188 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.007444 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.012249 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014854 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.008156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.006550
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9792313235
Total MP2 energy: -107.2910251939
Total CC2 energy: -107.2952605167
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2237661 | 6.08899 | 49110.992 | 92.08 |
| ^1A1 | 2 | 0.2820241 | 7.67427 | 61897.132 | 92.55 |
| ^1A1 | 3 | 0.2881718 | 7.84155 | 63246.397 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2228485 | 6.06402 | 48909.583 | 96.82 |
| ^3A1 | 2 | 0.2768224 | 7.53272 | 60755.497 | 97.47 |
| ^3A1 | 3 | 0.2805718 | 7.63475 | 61578.402 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2165235 | 5.89190 | 47521.410 | 92.02 |
| ^1B1 | 2 | 0.2904884 | 7.90459 | 63754.832 | 92.21 |
| ^1B1 | 3 | 0.2995050 | 8.14995 | 65733.757 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2160198 | 5.87820 | 47410.864 | 97.10 |
| ^3B1 | 2 | 0.2894454 | 7.87621 | 63525.922 | 96.99 |
| ^3B1 | 3 | 0.2970407 | 8.08289 | 65192.891 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2165235 | 5.89190 | 47521.410 | 92.02 |
| ^1B2 | 2 | 0.2904884 | 7.90459 | 63754.832 | 92.21 |
| ^1B2 | 3 | 0.2995050 | 8.14995 | 65733.757 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2160198 | 5.87820 | 47410.864 | 97.10 |
| ^3B2 | 2 | 0.2894454 | 7.87621 | 63525.922 | 96.99 |
| ^3B2 | 3 | 0.2970407 | 8.08289 | 65192.891 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2820238 | 7.67426 | 61897.065 | 92.15 |
| ^1A2 | 2 | 0.2832911 | 7.70874 | 62175.214 | 92.42 |
| ^1A2 | 3 | 0.3580632 | 9.74339 | 78585.783 | 91.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2805743 | 7.63481 | 61578.938 | 97.32 |
| ^3A2 | 2 | 0.2829853 | 7.70042 | 62108.099 | 97.18 |
| ^3A2 | 3 | 0.3572244 | 9.72057 | 78401.693 | 97.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0714943703
2 ^1A1 -107.0132364292
3 ^1A1 -107.0070887265
1 ^3A1 -107.0724120576
2 ^3A1 -107.0184381007
3 ^3A1 -107.0146886725
1 ^1B1 -107.0787370404
2 ^1B1 -107.0047721250
3 ^1B1 -106.9957554809
1 ^3B1 -107.0792407225
2 ^3B1 -107.0058151175
3 ^3B1 -106.9982198482
1 ^1B2 -107.0787370404
2 ^1B2 -107.0047721250
3 ^1B2 -106.9957554809
1 ^3B2 -107.0792407225
2 ^3B2 -107.0058151175
3 ^3B2 -106.9982198482
1 ^1A2 -107.0132367333
2 ^1A2 -107.0119693962
3 ^1A2 -106.9371973385
1 ^3A2 -107.0146862300
2 ^3A2 -107.0122751930
3 ^3A2 -106.9380361150
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2952605167
Total CCSD energy: -107.2907820918
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2640535 | 7.18526 | 57953.035 | 95.35 |
| ^1A1 | 2 | 0.3122954 | 8.49799 | 68540.922 | 95.28 |
| ^1A1 | 3 | 0.3289356 | 8.95079 | 72193.021 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2617970 | 7.12386 | 57457.799 | 98.35 |
| ^3A1 | 2 | 0.3029327 | 8.24322 | 66486.045 | 98.61 |
| ^3A1 | 3 | 0.3089013 | 8.40563 | 67796.008 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2506618 | 6.82085 | 55013.902 | 95.14 |
| ^1B1 | 2 | 0.3272581 | 8.90514 | 71824.842 | 95.39 |
| ^1B1 | 3 | 0.3323289 | 9.04313 | 72937.772 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2481114 | 6.75146 | 54454.161 | 98.40 |
| ^3B1 | 2 | 0.3248606 | 8.83991 | 71298.662 | 98.44 |
| ^3B1 | 3 | 0.3284736 | 8.93822 | 72091.624 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2506618 | 6.82085 | 55013.902 | 95.14 |
| ^1B2 | 2 | 0.3272581 | 8.90514 | 71824.842 | 95.39 |
| ^1B2 | 3 | 0.3323289 | 9.04313 | 72937.772 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2481114 | 6.75146 | 54454.161 | 98.40 |
| ^3B2 | 2 | 0.3248606 | 8.83991 | 71298.662 | 98.44 |
| ^3B2 | 3 | 0.3284736 | 8.93822 | 72091.624 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3122962 | 8.49801 | 68541.100 | 95.10 |
| ^1A2 | 2 | 0.3135933 | 8.53331 | 68825.778 | 95.35 |
| ^1A2 | 3 | 0.3938236 | 10.71648 | 86434.283 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3088991 | 8.40557 | 67795.523 | 98.52 |
| ^3A2 | 2 | 0.3131150 | 8.52029 | 68720.793 | 98.44 |
| ^3A2 | 3 | 0.3924995 | 10.68045 | 86143.674 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0267286308
2 ^1A1 -106.9784866709
3 ^1A1 -106.9618464816
1 ^3A1 -107.0289850921
2 ^3A1 -106.9878493787
3 ^3A1 -106.9818807497
1 ^1B1 -107.0401203082
2 ^1B1 -106.9635240279
3 ^1B1 -106.9584531471
1 ^3B1 -107.0426706746
2 ^3B1 -106.9659214825
3 ^3B1 -106.9623084829
1 ^1B2 -107.0401203082
2 ^1B2 -106.9635240279
3 ^1B2 -106.9584531471
1 ^3B2 -107.0426706746
2 ^3B2 -106.9659214825
3 ^3B2 -106.9623084829
1 ^1A2 -106.9784858591
2 ^1A2 -106.9771887714
3 ^1A2 -106.8969585197
1 ^3A2 -106.9818829597
2 ^3A2 -106.9776671191
3 ^3A2 -106.8982826275
Total SCF energy: -106.9792313235
Total RSTAR energy: -107.2907820918
Total CC3 energy: -107.2996791359
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2597137 | 7.06717 | 57000.570 | 91.14 |
| ^1A1 | 2 | 0.3116000 | 8.47907 | 68388.289 | 92.07 |
| ^1A1 | 3 | 0.3250955 | 8.84630 | 71350.225 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2580875 | 7.02292 | 56643.664 | 96.49 |
| ^3A1 | 2 | 0.3040131 | 8.27262 | 66723.162 | 97.49 |
| ^3A1 | 3 | 0.3090673 | 8.41015 | 67832.422 | 97.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2483660 | 6.75838 | 54510.030 | 91.33 |
| ^1B1 | 2 | 0.3246979 | 8.83548 | 71262.943 | 91.54 |
| ^1B1 | 3 | 0.3317858 | 9.02835 | 72818.565 | 91.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2467166 | 6.71350 | 54148.029 | 96.93 |
| ^3B1 | 2 | 0.3229595 | 8.78818 | 70881.421 | 96.88 |
| ^3B1 | 3 | 0.3284966 | 8.93885 | 72096.668 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2483660 | 6.75838 | 54510.030 | 91.33 |
| ^1B2 | 2 | 0.3246979 | 8.83548 | 71262.943 | 91.54 |
| ^1B2 | 3 | 0.3317858 | 9.02835 | 72818.565 | 91.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2467166 | 6.71350 | 54148.029 | 96.93 |
| ^3B2 | 2 | 0.3229595 | 8.78818 | 70881.421 | 96.88 |
| ^3B2 | 3 | 0.3284966 | 8.93885 | 72096.668 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3116011 | 8.47910 | 68388.532 | 91.68 |
| ^1A2 | 2 | 0.3129849 | 8.51675 | 68692.239 | 91.89 |
| ^1A2 | 3 | 0.3926562 | 10.68472 | 86178.078 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3090661 | 8.41012 | 67832.166 | 97.32 |
| ^3A2 | 2 | 0.3127044 | 8.50912 | 68630.689 | 97.19 |
| ^3A2 | 3 | 0.3916355 | 10.65695 | 85954.064 | 96.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0399654290
2 ^1A1 -106.9880791608
3 ^1A1 -106.9745835896
1 ^3A1 -107.0415916125
2 ^3A1 -106.9956660376
3 ^3A1 -106.9906118762
1 ^1B1 -107.0513131620
2 ^1B1 -106.9749812738
3 ^1B1 -106.9678933376
1 ^3B1 -107.0529625605
2 ^3B1 -106.9767196170
3 ^3B1 -106.9711825430
1 ^1B2 -107.0513131620
2 ^1B2 -106.9749812738
3 ^1B2 -106.9678933376
1 ^3B2 -107.0529625605
2 ^3B2 -106.9767196170
3 ^3B2 -106.9711825430
1 ^1A2 -106.9880780527
2 ^1A2 -106.9866942613
3 ^1A2 -106.9070229183
1 ^3A2 -106.9906130417
2 ^3A2 -106.9869747052
3 ^3A2 -106.9080435989
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15538.369 1607.239
Date and time (Linux) : Wed Oct 9 17:16:08 2019
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 19 minutes 0 seconds
Total wall time used in DALTON: 26 minutes 48 seconds
Date and time (Linux) : Wed Oct 9 17:16:08 2019
Host name : nazare040.cluster
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