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BSE-PES/Data/diatomics/N2/TZ/n2_n2-25.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 08:33:38 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.25000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.253938 0.000000 1.000000 0.000000
IC 12.253938 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41242.17 MHz ( 1.375691 cm-1)
@ Nuclear repulsion energy : 19.600000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.678883 -1.278400 -0.515244
Huckel EHT eigenvalues for symmetry : 2
-0.611212
Huckel EHT eigenvalues for symmetry : 3
-0.611212
Huckel EHT eigenvalues for symmetry : 5
-15.679149 -0.838869 -0.287055
Huckel EHT eigenvalues for symmetry : 6
-0.406188
Huckel EHT eigenvalues for symmetry : 7
-0.406188
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:33:39 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
N2/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 EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 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 14 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 )
@ 1 -108.645846410 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012528
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.843432423 3.70D-01 -1.98D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007981
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.850093388 8.17D-02 -6.66D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010734
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.850668714 1.75D-02 -5.75D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010042
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.850699782 3.22D-03 -3.11D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010181
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.850700910 3.51D-04 -1.13D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010155
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.850700920 3.02D-05 -9.92D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.850700920 4.91D-06 -9.22D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010157
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.850700920 5.34D-07 -2.70D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.850700920070 5.34D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.75076626 -1.32168267 -0.60691135 0.39061307 0.57050317
1.06769614 1.64069997 1.95746786 2.89112597 3.81551919
4.16938110 4.74130494 5.65099033 6.40965327 8.43180554
11.61793467
2 B3u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243
4.06132517 5.11489742 5.44836714
3 B2u -0.53295569 0.55479100 1.20597009 2.58692201 3.84443243
4.06132517 5.11489742 5.44836714
4 B1g 1.06769614 3.81551919 4.74130494
5 B1u -15.74948920 -0.84584444 0.36542383 0.61007007 0.83590134
1.43125382 1.79894351 2.01865104 4.28583115 4.64256208
4.74124271 4.97319270 6.19115029 9.11741752 11.79722746
12.22065872
6 B2g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569
4.98044821 5.76161341 6.11788817
7 B3g 0.06311233 0.67393380 1.86849560 2.91380918 4.29962569
4.98044821 5.76161341 6.11788817
8 Au 1.43125382 4.74124271 4.97319270
E(LUMO) : 0.06311233 au (symmetry 7)
- E(HOMO) : -0.53295569 au (symmetry 3)
------------------------------------------
gap : 0.59606802 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.159 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.850700920070
@ Nuclear repulsion: 19.600000000000
@ Electronic energy: -128.450700920070
@ Final gradient norm: 0.000000533686
Date and time (Linux) : Wed Oct 9 08:33:39 2019
Host name : nazare070.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 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7047 -0.0120 0.0055 0.0265 -0.0424 -0.0000 -0.2715
2 N :s -0.0094 0.6223 0.2443 -0.2103 -0.1207 -0.0000 -1.3939
3 N :s 0.0029 0.0025 -0.0087 -0.5677 -0.0421 0.0000 0.7806
4 N :s 0.0003 -0.1003 0.1595 2.2520 -0.0184 0.0000 -1.3455
5 N :pz -0.0042 -0.2350 0.6799 -0.1276 0.0104 0.0000 0.1724
6 N :pz 0.0030 0.0226 -0.0349 -0.0751 0.9735 -0.0000 -0.7059
7 N :pz 0.0012 0.0555 -0.0592 0.0239 -1.1610 0.0000 0.6077
8 N :dxx 0.0007 -0.0020 0.0018 -0.0616 0.0057 0.0058 0.1024
9 N :dyy 0.0007 -0.0020 0.0018 -0.0616 0.0057 -0.0058 0.1024
10 N :dzz 0.0010 0.0088 -0.0099 -0.0673 -0.0196 0.0000 0.0990
11 N :dxx 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 -0.3206 0.8518
12 N :dyy 0.0014 -0.0036 -0.0038 -0.4159 -0.0379 0.3206 0.8518
13 N :dzz 0.0014 0.0121 -0.0211 -0.4354 -0.0392 0.0000 0.2407
14 N :fxxz -0.0001 0.0003 0.0001 -0.0022 -0.0640 0.0057 0.0379
15 N :fyyz -0.0001 0.0003 0.0001 -0.0022 -0.0640 -0.0057 0.0379
16 N :fzzz -0.0001 -0.0030 0.0031 0.0075 -0.0633 -0.0000 0.0374
Orbital 8 9 10 11 12 13
1 N :s 0.5341 -0.0749 -0.0000 -0.0141 0.0000 0.1083
2 N :s 2.5024 -0.3628 -0.0000 -0.2818 0.0000 0.4793
3 N :s -0.5221 -0.0253 0.0000 0.1177 -0.0000 -0.0299
4 N :s 0.0350 0.2291 0.0000 -0.2871 -0.0000 -0.2560
5 N :pz 0.6180 2.9488 0.0000 0.7725 -0.0000 0.4236
6 N :pz -1.3366 -4.2435 -0.0000 -0.3369 0.0000 -3.5697
7 N :pz 0.3697 -0.3649 0.0000 -0.0835 -0.0000 0.5464
8 N :dxx -0.0857 0.0089 0.0199 -0.1367 -0.4110 -0.1729
9 N :dyy -0.0857 0.0089 -0.0199 -0.1367 0.4110 -0.1729
10 N :dzz -0.0819 -0.0126 0.0000 0.3570 -0.0000 0.3089
11 N :dxx -0.2986 -0.0183 -0.0542 0.2592 0.1857 0.1284
12 N :dyy -0.2986 -0.0183 0.0542 0.2592 -0.1857 0.1284
13 N :dzz -0.8365 0.1397 -0.0000 -0.1028 -0.0000 -0.2490
14 N :fxxz 0.0854 0.2211 -0.3263 0.0740 -0.0082 0.4431
15 N :fyyz 0.0854 0.2211 0.3263 0.0740 0.0082 0.4431
16 N :fzzz 0.0680 0.3372 0.0000 -0.1360 0.0000 0.5568
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754
2 N :px -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536
3 N :px 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333
4 N :dxz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803
5 N :dxz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807
6 N :fxxx 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044
7 N :fxyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044
8 N :fxzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 0.0000 0.2439
Orbital 8
1 N :px -0.8536
2 N :px 4.7678
3 N :px -0.2223
4 N :dxz 0.0148
5 N :dxz 0.0331
6 N :fxxx -0.7030
7 N :fxyy -0.7030
8 N :fxzz -0.6070
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6152 -0.1101 0.1639 -3.1277 -0.0494 -0.0000 0.0754
2 N :py -0.0160 -1.0909 0.2457 4.7716 0.5449 0.0000 -0.4536
3 N :py 0.0134 0.8489 -0.1254 0.4278 -0.0945 0.0000 0.0333
4 N :dyz -0.0120 0.0047 0.0082 0.0076 0.3436 -0.0000 0.7803
5 N :dyz -0.0373 0.0705 0.6027 0.0938 -0.2263 0.0000 -0.3807
6 N :fxxy 0.0006 0.0760 -0.0158 -0.3326 0.0160 0.4261 -0.0044
7 N :fyyy 0.0006 0.0760 -0.0158 -0.3326 0.0160 -0.1420 -0.0044
8 N :fyzz 0.0055 0.0749 -0.0040 -0.3432 -0.4151 -0.0000 0.2439
Orbital 8
1 N :py -0.8536
2 N :py 4.7678
3 N :py -0.2223
4 N :dyz 0.0148
5 N :dyz 0.0331
6 N :fxxy -0.7030
7 N :fyyy -0.7030
8 N :fyzz -0.6070
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0115 -0.0399 0.8219
2 N :dxy 0.6412 0.1084 -0.3714
3 N :fxyz -0.0114 0.6526 0.0163
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7037 0.0024 0.0022 -0.0310 -0.1191 -0.0000 -0.1657
2 N :s -0.0133 0.6923 -0.3765 -0.0155 -0.7515 0.0000 -0.9375
3 N :s 0.0037 0.0115 -0.1401 -0.5618 -0.8067 -0.0000 0.7893
4 N :s -0.0024 0.0073 -1.8522 3.9921 10.0811 0.0000 0.4028
5 N :pz -0.0050 0.2637 0.2716 -0.6850 0.5197 -0.0000 -0.7485
6 N :pz 0.0086 -0.0252 -0.0094 -0.0747 -0.0612 0.0000 -0.6403
7 N :pz 0.0034 -0.0286 1.9593 -0.4926 -4.3189 -0.0000 -1.0008
8 N :dxx 0.0009 0.0022 -0.0233 -0.0534 -0.0722 0.0071 0.0968
9 N :dyy 0.0009 0.0022 -0.0233 -0.0534 -0.0722 -0.0071 0.0968
10 N :dzz 0.0009 -0.0010 -0.0019 -0.0614 -0.0779 -0.0000 0.0735
11 N :dxx 0.0018 0.0053 -0.0701 -0.3930 -0.7062 -0.4065 0.4389
12 N :dyy 0.0018 0.0053 -0.0701 -0.3930 -0.7062 0.4065 0.4389
13 N :dzz 0.0002 0.0020 -0.2461 -0.5533 -0.2443 -0.0000 1.5279
14 N :fxxz -0.0004 0.0011 0.0073 0.0096 0.0109 -0.0044 -0.0053
15 N :fyyz -0.0004 0.0011 0.0073 0.0096 0.0109 0.0044 -0.0053
16 N :fzzz -0.0003 0.0009 0.0224 0.0118 -0.0480 -0.0000 -0.0650
Orbital 8 9 10 11 12
1 N :s -0.3551 -0.0521 0.0310 0.0000 -0.0000
2 N :s -1.8856 -0.2443 0.3217 0.0000 -0.0000
3 N :s 1.0483 0.4537 0.1979 -0.0000 0.0000
4 N :s -7.1751 -0.4129 2.5194 0.0000 -0.0000
5 N :pz 0.4204 2.3185 0.8800 0.0000 0.0000
6 N :pz -0.0141 -3.9978 -0.8066 -0.0000 -0.0000
7 N :pz 2.6353 -0.7407 -1.8587 0.0000 0.0000
8 N :dxx 0.1206 0.0214 0.1700 0.3030 -0.2910
9 N :dyy 0.1206 0.0214 0.1700 -0.3030 0.2910
10 N :dzz 0.1269 0.0633 -0.2489 0.0000 0.0000
11 N :dxx 1.1636 0.2632 -0.2078 -0.1254 0.2346
12 N :dyy 1.1636 0.2632 -0.2078 0.1254 -0.2346
13 N :dzz 0.2260 0.7385 0.9739 -0.0000 -0.0000
14 N :fxxz 0.0180 -0.0518 -0.0699 -0.2607 -0.3048
15 N :fyyz 0.0180 -0.0518 -0.0699 0.2607 0.3048
16 N :fzzz 0.0462 0.3118 -0.3650 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351
2 N :px -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022
3 N :px 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359
4 N :dxz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859
5 N :dxz 0.0105 -0.0824 1.2762 -0.3609 0.0000 0.8697 0.0575
6 N :fxxx 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863
7 N :fxyy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863
8 N :fxzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025
Orbital 8
1 N :px -1.6161
2 N :px 4.6644
3 N :px 0.2551
5 N :dxz -0.9925
6 N :fxxx -0.6054
7 N :fxyy -0.6054
8 N :fxzz 0.1768
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6984 -0.2245 -0.4887 -3.1957 -0.0000 0.0479 -0.8351
2 N :py -0.1056 -1.0633 0.4091 5.0709 0.0000 0.3887 4.6022
3 N :py 0.3045 1.5063 -0.6279 0.2789 0.0000 -0.4557 -0.4359
4 N :dyz 0.0077 0.0149 -0.0308 0.0005 -0.0000 -0.8414 0.1859
5 N :dyz 0.0105 -0.0824 1.2762 -0.3609 -0.0000 0.8697 0.0575
6 N :fxxy 0.0083 0.0690 -0.0341 -0.3135 0.4403 -0.0721 -0.5863
7 N :fyyy 0.0083 0.0690 -0.0341 -0.3135 -0.1468 -0.0721 -0.5863
8 N :fyzz 0.0063 0.0794 -0.0511 -0.3871 -0.0000 -0.2070 -0.9025
Orbital 8
1 N :py -1.6161
2 N :py 4.6644
3 N :py 0.2551
5 N :dyz -0.9925
6 N :fxxy -0.6054
7 N :fyyy -0.6054
8 N :fyzz 0.1768
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0141 -0.6060 0.5820
2 N :dxy 0.8131 0.2509 -0.4691
3 N :fxyz 0.0087 0.5214 0.6096
Total CPU time used in SIRIUS : 0.22 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:33:39 2019
Host name : nazare070.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 : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.3313077569535068
Iter. 1: Coupled cluster CC2 energy : -109.3304199921661564
Iter. 2: Coupled cluster CC2 energy : -109.3455800108210951
Iter. 3: Coupled cluster CC2 energy : -109.3491036981010751
Iter. 4: Coupled cluster CC2 energy : -109.3490383863695854
Iter. 5: Coupled cluster CC2 energy : -109.3490481332631248
Iter. 6: Coupled cluster CC2 energy : -109.3490558088782336
Iter. 7: Coupled cluster CC2 energy : -109.3490566141883704
Iter. 8: Coupled cluster CC2 energy : -109.3490565730348720
Iter. 9: Coupled cluster CC2 energy : -109.3490564541652219
Iter. 10: Coupled cluster CC2 energy : -109.3490564647990624
Iter. 11: Coupled cluster CC2 energy : -109.3490564499379332
Iter. 12: Coupled cluster CC2 energy : -109.3490564483678327
CC2 energy converged to within 0.10D-07 is -109.349056448368
Final 2-norm of the CC vector function: 2.34408749D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507009201
Total MP2 energy: -109.3313077570
Total CC2 energy: -109.3490564484
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6423056368 17.4780254628
2 0.7578757751 20.6228488997
3 0.7792808124 21.2053095929
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.706750811582097
@@ 1 2 -108.591180673266734
@@ 1 3 -108.569775635995811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5140 %
Double Excitation Contribution : 6.4860 %
||T1||/||T2|| : 3.7971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.955759 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | 9204 | -0.053309 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.113752 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.113752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193405
Printed all double excitations greater than 0.050935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9972 %
Double Excitation Contribution : 10.0028 %
||T1||/||T2|| : 2.9995
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 | 40 | | -0.194941 |
| 3 3 | 1 1 | 47 | | -0.194941 |
| 5 5 | 1 2 | 68 | | 0.881675 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.077329 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.069113 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.146531 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.069113 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.146531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.189734
Printed all double excitations greater than 0.063254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2587 %
Double Excitation Contribution : 5.7413 %
||T1||/||T2|| : 4.0519
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 | 40 | | 0.684303 |
| 3 3 | 1 1 | 47 | | -0.684303 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.088336 |
| 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.091867 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.088336 |
| 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.091867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.194174
Printed all double excitations greater than 0.047922
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6088788051 16.5684351031
2 0.7167488857 19.5037293109
3 0.7644678128 20.8022273715
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.740177643260779
@@ 1 2 -108.632307562665673
@@ 1 3 -108.584588635523602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8536 %
Double Excitation Contribution (+/-): 0.7761 % / 1.3703 %
||T1||/||T2|| : 6.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.969588 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.040989 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.040989 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.034296 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.054037 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.054037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7124 %
Double Excitation Contribution (+/-): 0.8856 % / 1.4020 %
||T1||/||T2|| : 6.5357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.239883 |
| 2 2 | 1 1 | 40 | | -0.336211 |
| 3 3 | 1 1 | 47 | | -0.336211 |
| 5 5 | 1 2 | 68 | | -0.790473 |
| 5 5 | 2 2 | 69 | | 0.203551 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | -0.030754 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.043031 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.053430 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | -0.030754 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.043031 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.053430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2547 %
Double Excitation Contribution (+/-): 0.7678 % / 0.9776 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.220858 |
| 2 2 | 1 1 | 40 | | 0.599420 |
| 3 3 | 1 1 | 47 | | 0.599420 |
| 5 5 | 1 2 | 68 | | -0.397891 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | 0.028366 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | 0.028366 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.057652 |
| 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | -0.028640 |
| 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | -0.028640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026422
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4768365711 12.9753831410
2 0.6719925264 18.2858468222
3 0.7531540297 20.4943636710
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.872219877288401
@@ 2 2 -108.677063921964802
@@ 2 3 -108.595902418683139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9323 %
Double Excitation Contribution : 12.0677 %
||T1||/||T2|| : 2.6994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.923942 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.071099 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.199918 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.161942 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.097477 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.080804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.187544
Printed all double excitations greater than 0.069477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4749 %
Double Excitation Contribution : 3.5251 %
||T1||/||T2|| : 5.2315
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 | 22 | | 0.979590 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.067236 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.047585 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.042157 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.048770 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.052279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0933 %
Double Excitation Contribution : 6.9067 %
||T1||/||T2|| : 3.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.953386 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.058383 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.081055 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.068881 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.101379 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.100101 |
| 2 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.060303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192970
Printed all double excitations greater than 0.052561
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3925932023 10.6830044660
2 0.6467573645 17.5991631368
3 0.7444063973 20.2563284861
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.956463246069148
@@ 2 2 -108.702299083838270
@@ 2 3 -108.604650051036614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4927 %
Double Excitation Contribution (+/-): 0.6413 % / 1.8661 %
||T1||/||T2|| : 6.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.974051 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.034769 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.054915 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.054424 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.071976 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9616 %
Double Excitation Contribution (+/-): 0.3247 % / 0.7138 %
||T1||/||T2|| : 9.7621
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 | 22 | | 0.976744 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023124 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.021279 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.023002 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.021339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3686 %
Double Excitation Contribution (+/-): 0.7906 % / 1.8408 %
||T1||/||T2|| : 6.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.968699 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.037089 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.038771 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.043798 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.033933 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.040119 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.032990 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.049405 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.050360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032443
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4768365711 12.9753831410
2 0.6719925264 18.2858468222
3 0.7531540297 20.4943636710
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.872219877288401
@@ 3 2 -108.677063921964802
@@ 3 3 -108.595902418683124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9323 %
Double Excitation Contribution : 12.0677 %
||T1||/||T2|| : 2.6994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.923942 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.097477 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.161942 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.199918 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.071099 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | 7204 | -0.080804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.187544
Printed all double excitations greater than 0.069477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4749 %
Double Excitation Contribution : 3.5251 %
||T1||/||T2|| : 5.2315
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 | 25 | | 0.979590 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.047585 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.067236 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.042157 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.048770 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.052279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0933 %
Double Excitation Contribution : 6.9067 %
||T1||/||T2|| : 3.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.953386 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.058383 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.068881 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.081055 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.100101 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.101379 |
| 3 1 5 5 | 6 3 1 2 | 47 74 | 9892 | 0.060303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192970
Printed all double excitations greater than 0.052561
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3925932023 10.6830044660
2 0.6467573645 17.5991631368
3 0.7444063973 20.2563284861
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.956463246069148
@@ 3 2 -108.702299083838270
@@ 3 3 -108.604650051036600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4927 %
Double Excitation Contribution (+/-): 0.6413 % / 1.8661 %
||T1||/||T2|| : 6.2356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.974051 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.071976 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.054915 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.034769 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.037360 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.054424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9616 %
Double Excitation Contribution (+/-): 0.3247 % / 0.7138 %
||T1||/||T2|| : 9.7621
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 | 25 | | 0.976744 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023124 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.023002 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.021339 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.021279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3686 %
Double Excitation Contribution (+/-): 0.7906 % / 1.8408 %
||T1||/||T2|| : 6.0829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.968699 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.037089 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.038771 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.033933 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.043798 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.032990 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.040119 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.050360 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.049405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032443
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7792802717 21.2052948817
2 0.7851696451 21.3655528829
3 1.1535336024 31.3892460547
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.569776176624288
@@ 4 2 -108.563886803265262
@@ 4 3 -108.195522845940886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5366 %
Double Excitation Contribution : 7.4634 %
||T1||/||T2|| : 3.5212
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 | 17 | | 0.678046 |
| 3 2 | 1 1 | 10 | | 0.678000 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.094640 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.055635 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.080417 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.065960 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.094645 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.080423 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.065964 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.055640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.192392
Printed all double excitations greater than 0.054639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3153 %
Double Excitation Contribution : 6.6847 %
||T1||/||T2|| : 3.7363
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 | 17 | | -0.680982 |
| 3 2 | 1 1 | 10 | | 0.680993 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.081568 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.056226 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.081568 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.059845 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.081566 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.081566 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.059845 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.056227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193200
Printed all double excitations greater than 0.051709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0731 %
Double Excitation Contribution : 81.9269 %
||T1||/||T2|| : 0.4697
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 | 17 | | 0.106952 |
| 2 3 | 2 1 | 18 | | 0.279393 |
| 3 2 | 1 1 | 10 | | 0.106938 |
| 3 2 | 2 1 | 11 | | 0.279352 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.477937 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.422246 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.477987 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.422322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.085025
Printed all double excitations greater than 0.181027
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7707443830 20.9730215330
2 0.7851245952 21.3643270120
3 1.1558216709 31.4515075640
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.578312065384452
@@ 4 2 -108.563931853193282
@@ 4 3 -108.193234777507840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2658 %
Double Excitation Contribution (+/-): 0.2663 % / 1.4679 %
||T1||/||T2|| : 7.5275
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 | 17 | | 0.698768 |
| 3 2 | 1 1 | 10 | | 0.698768 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.040257 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.033190 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.030259 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.040257 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.033189 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.030260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198258
Printed all double excitations greater than 0.026338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9276 %
Double Excitation Contribution (+/-): 0.2776 % / 1.7948 %
||T1||/||T2|| : 6.8740
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 | 17 | | -0.697607 |
| 3 2 | 1 1 | 10 | | 0.697612 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.049172 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.034419 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.034135 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.049171 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.034419 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.034136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.4515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5545 %
Double Excitation Contribution (+/-): 0.1583 % / 51.2872 %
||T1||/||T2|| : 0.9715
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 | 17 | | 0.144125 |
| 2 3 | 2 1 | 18 | | 0.455675 |
| 3 2 | 1 1 | 10 | | 0.143929 |
| 3 2 | 2 1 | 11 | | 0.455135 |
| 4 1 | 1 3 | 7 | | 0.157104 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.383987 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.326859 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.384486 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.327244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.139362
Printed all double excitations greater than 0.143451
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2977584541 8.1024196953
2 0.4548421094 12.3768833931
3 0.6218965152 16.9226650151
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.051297994304221
@@ 5 2 -108.894214338990821
@@ 5 3 -108.727159933126629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4621 %
Double Excitation Contribution : 2.5379 %
||T1||/||T2|| : 6.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.692249 |
| 7 3 | 1 1 | 51 | | 0.692249 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.035296 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.035296 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.037337 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.037337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9634 %
Double Excitation Contribution : 3.0366 %
||T1||/||T2|| : 5.6508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.327318 |
| 5 1 | 2 3 | 30 | | 0.295792 |
| 6 2 | 1 1 | 43 | | 0.607473 |
| 7 3 | 1 1 | 51 | | 0.607473 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.037664 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.037664 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.036747 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.036747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1523 %
Double Excitation Contribution : 5.8477 %
||T1||/||T2|| : 4.0126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.917021 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.054767 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.073337 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.101506 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.101506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.194064
Printed all double excitations greater than 0.048364
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1898090689 5.1649675001
2 0.2331526399 6.3444060640
3 0.5489856150 14.9386584963
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.159247379479339
@@ 5 2 -109.115903808463230
@@ 5 3 -108.800070833337813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.1888 % / 0.3718 %
||T1||/||T2|| : 13.3190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692473 |
| 7 3 | 1 1 | 51 | | 0.692473 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004100 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006655 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006215 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003638 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006655 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006215 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003638 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004100 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003164 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003164 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011638 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006446 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004164 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004376 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013713 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006413 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004204 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003604 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003937 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004495 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003604 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003937 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004495 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003541 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009047 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.011638 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009526 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004715 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003391 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011679 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006446 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004760 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004164 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013713 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006413 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004204 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004376 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004218 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003388 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004218 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003388 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009491 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003615 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009491 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003615 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.004453 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003844 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003281 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003121 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005294 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004453 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004421 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005082 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.007121 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003231 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007990 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003700 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004349 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009618 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008072 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003581 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009618 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009491 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003615 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009491 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003615 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003844 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003281 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003121 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005294 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.004453 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004453 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009618 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004421 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005082 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.007121 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003231 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008072 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009618 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007990 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003700 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004349 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003581 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009047 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011679 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004760 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009526 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004715 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003541 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4063 %
Double Excitation Contribution (+/-): 0.1446 % / 0.4491 %
||T1||/||T2|| : 12.9397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695294 |
| 7 3 | 1 1 | 51 | | -0.695294 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003755 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.003155 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006623 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006484 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003635 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.003155 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006623 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006484 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003635 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003755 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003250 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003250 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010019 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013707 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005067 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003099 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011371 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003129 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005359 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004238 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014035 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006614 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004225 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003449 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004102 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004709 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003109 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003975 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004072 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003099 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.003449 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004102 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004709 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003975 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011091 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010019 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011371 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003184 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003129 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005359 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004072 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007656 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013707 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004427 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005067 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014035 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.006614 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004225 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003109 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004238 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003887 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003327 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003887 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003327 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003105 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009446 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003627 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003443 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004010 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003397 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003151 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005274 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004083 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004621 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005093 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.007359 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003201 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003865 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003960 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004232 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008920 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003819 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004798 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.003097 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009296 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003943 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003537 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003443 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003105 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009446 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003627 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004010 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003397 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003151 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005274 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.004083 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003943 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004621 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004232 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.005093 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.007359 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | -0.003201 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003960 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003865 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009296 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008920 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003819 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004798 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.003097 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003537 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004953 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004755 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003667 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004806 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004892 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004953 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004755 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.011091 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007656 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004427 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003184 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003667 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004806 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.003082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3324 %
Double Excitation Contribution (+/-): 0.5574 % / 1.1102 %
||T1||/||T2|| : 7.6790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.913742 |
| 5 1 | 2 3 | 30 | | -0.330225 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.047065 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.047065 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036545 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198325
Printed all double excitations greater than 0.025827
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632209299 7.1626058557
2 0.6286088526 17.1053170052
3 0.8104381497 22.0531438697
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.085835518463483
@@ 6 2 -108.720447595792066
@@ 6 3 -108.538618298675161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5165 %
Double Excitation Contribution : 5.4835 %
||T1||/||T2|| : 4.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961906 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.067579 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.124042 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.102047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1206 %
Double Excitation Contribution : 2.8794 %
||T1||/||T2|| : 5.8077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.924478 |
| 5 2 | 2 1 | 26 | | -0.280075 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.035482 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.040948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8634 %
Double Excitation Contribution : 5.1366 %
||T1||/||T2|| : 4.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.286584 |
| 5 2 | 2 1 | 26 | | 0.911682 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | -0.091006 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.052064 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | 2672 | -0.078428 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.056134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.045328
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237192745 6.0877111348
2 0.5844545775 15.9038180613
3 0.7895479553 21.4846927628
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.125337173822160
@@ 6 2 -108.764601870881236
@@ 6 3 -108.559508493106890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5457 %
Double Excitation Contribution (+/-): 0.4494 % / 1.0049 %
||T1||/||T2|| : 8.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980929 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025796 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.038635 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049957 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.038528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2728 %
Double Excitation Contribution (+/-): 0.1810 % / 0.5462 %
||T1||/||T2|| : 11.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.888992 |
| 5 2 | 2 1 | 26 | | -0.359142 |
| 5 2 | 3 1 | 27 | | 0.218928 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.006667 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008268 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | -0.003640 |
| 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.003709 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008268 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005039 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012252 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003888 |
| 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003914 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010314 |
| 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.003837 |
| 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | -0.006576 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.004931 |
| 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004268 |
| 1 2 5 1 | 8 2 2 2 | 79 9 | (-) 751 | 0.003419 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003729 |
| 1 2 5 1 | 1 4 2 3 | 72 18 | (-) 1500 | -0.003416 |
| 1 2 5 1 | 8 4 2 3 | 79 18 | (-) 1507 | 0.005541 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006076 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.015695 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004705 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | 0.004176 |
| 5 1 1 2 | 13 7 2 1 | 27 28 | (+) 2295 | -0.003517 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | 0.003616 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | 0.006452 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.008049 |
| 5 1 1 2 | 11 12 3 1 | 39 33 | (+) 2727 | 0.003776 |
| 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | -0.004165 |
| 6 1 2 2 | 4 7 1 1 | 46 28 | (-) 2314 | 0.003800 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004126 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.006146 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.005417 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.010194 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.006872 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | (-) 2249 | 0.007508 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | 0.009666 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.006625 |
| 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004441 |
| 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003687 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | 0.003826 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.006960 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.007840 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | 0.006784 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.009204 |
| 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004544 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.003911 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | 0.009404 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | 0.011140 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.006826 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.006251 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004148 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.005769 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.008254 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.014053 |
| 6 1 1 1 | 5 11 1 3 | 5 37 | (-) 6437 | 0.005549 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.008986 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.003535 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.005017 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.004079 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.009063 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.006911 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | 0.008214 |
| 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003673 |
| 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.006809 |
| 6 1 1 1 | 7 13 1 3 | 7 39 | (+) 6549 | -0.003480 |
| 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.004487 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.003825 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004027 |
| 5 1 2 1 | 9 10 1 3 | 33 36 | (+) 6410 | -0.004802 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.003856 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004965 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003730 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.006871 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.004044 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.008087 |
| 5 1 2 1 | 12 11 1 3 | 36 37 | (-) 6468 | 0.004897 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | -0.003800 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.004903 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.008233 |
| 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | -0.003464 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | 0.003446 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011401 |
| 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.004893 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | 0.005599 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.012144 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | -0.005616 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.003538 |
| 2 1 5 1 | 2 13 1 3 | 43 39 | (+) 6585 | 0.003420 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.008032 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008442 |
| 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | -0.005738 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.006596 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.008992 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | 0.003808 |
| 6 2 1 2 | 8 5 3 1 | 24 44 | (-) 6841 | -0.003836 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.009106 |
| 5 2 2 2 | 7 1 1 1 | 31 40 | (-) 6628 | -0.003709 |
| 5 2 2 2 | 9 1 1 1 | 33 40 | (+) 6630 | 0.003712 |
| 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | -0.004376 |
| 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003545 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.004824 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.004824 |
| 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004653 |
| 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.004091 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004965 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003730 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.010546 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.004071 |
| 7 3 1 2 | 8 6 3 1 | 24 15 | (+) 9701 | 0.003586 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.007202 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.006082 |
| 7 2 1 3 | 3 2 1 1 | 3 18 | (+) 9845 | -0.003923 |
| 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003982 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.006100 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | 0.006504 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | 0.003958 |
| 6 3 3 1 | 3 2 1 3 | 20 16 | (-) 10987 | 0.003833 |
| 6 3 3 1 | 2 4 1 3 | 19 18 | (+) 11048 | -0.003452 |
| 6 3 3 1 | 2 4 1 3 | 19 18 | (-) 11048 | 0.003805 |
| 6 3 3 1 | 8 4 1 3 | 25 18 | (-) 11054 | 0.003623 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.009131 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | 0.003759 |
| 4 3 5 1 | 2 2 1 3 | 27 16 | (+) 10994 | 0.003542 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005179 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.012190 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (+) 11026 | 0.004324 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004734 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | 0.004361 |
| 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.004480 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004545 |
| 7 1 2 3 | 6 8 1 1 | 15 32 | (+) 11478 | 0.003776 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004544 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.004245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.003411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2449 %
Double Excitation Contribution (+/-): 0.4891 % / 1.2660 %
||T1||/||T2|| : 7.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.391181 |
| 5 2 | 2 1 | 26 | | 0.804212 |
| 6 1 | 1 2 | 9 | | 0.323178 |
| 6 1 | 2 3 | 18 | | 0.227119 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029839 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.031709 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.031402 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.036851 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (+) 2673 | 0.028176 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.027786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026496
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2632209299 7.1626058557
2 0.6286088526 17.1053170052
3 0.8104381497 22.0531438697
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.085835518463483
@@ 7 2 -108.720447595792066
@@ 7 3 -108.538618298675161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5165 %
Double Excitation Contribution : 5.4835 %
||T1||/||T2|| : 4.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961906 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.067579 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.102047 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.124042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1206 %
Double Excitation Contribution : 2.8794 %
||T1||/||T2|| : 5.8077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.924478 |
| 5 3 | 2 1 | 29 | | -0.280075 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.035482 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.040948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197100
Printed all double excitations greater than 0.033938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8634 %
Double Excitation Contribution : 5.1366 %
||T1||/||T2|| : 4.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.286584 |
| 5 3 | 2 1 | 29 | | 0.911682 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 9 3 1 1 | 67 27 | 2251 | -0.078428 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.056134 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | -0.091006 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.052064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.045328
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237192745 6.0877111348
2 0.5844545775 15.9038180613
3 0.7895479553 21.4846927628
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.125337173822160
@@ 7 2 -108.764601870881236
@@ 7 3 -108.559508493106890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5457 %
Double Excitation Contribution (+/-): 0.4494 % / 1.0049 %
||T1||/||T2|| : 8.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980929 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.025796 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.038528 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049957 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.038635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198540
Printed all double excitations greater than 0.024119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2728 %
Double Excitation Contribution (+/-): 0.1810 % / 0.5462 %
||T1||/||T2|| : 11.6840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.888992 |
| 5 3 | 2 1 | 29 | | -0.359142 |
| 5 3 | 3 1 | 30 | | 0.218928 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.006667 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008268 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008268 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | -0.003640 |
| 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.003709 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005039 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.012252 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003888 |
| 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003914 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.010314 |
| 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.003837 |
| 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | -0.006576 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.004931 |
| 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.004268 |
| 1 3 5 1 | 8 2 2 2 | 79 9 | (-) 751 | 0.003419 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003729 |
| 1 3 5 1 | 1 4 2 3 | 72 18 | (-) 1500 | -0.003416 |
| 1 3 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | 0.005541 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.006076 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.008049 |
| 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | -0.004165 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.015695 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004705 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | 0.004176 |
| 5 1 1 3 | 3 9 3 1 | 31 33 | (+) 2719 | -0.003517 |
| 5 1 1 3 | 9 9 3 1 | 37 33 | (+) 2725 | -0.003776 |
| 5 1 1 3 | 9 9 3 1 | 37 33 | (-) 2725 | 0.003800 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | 0.003616 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | 0.006452 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004126 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.007840 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.009204 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.003911 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | 0.011140 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.006251 |
| 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.005769 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.006146 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.005417 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004544 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003687 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.006872 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | (-) 2676 | 0.007508 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | 0.009666 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.006625 |
| 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004441 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.010194 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | 0.003826 |
| 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.004091 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004965 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003730 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.004071 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.008254 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004027 |
| 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.004487 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.003825 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | 0.003446 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.004824 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011401 |
| 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.004893 |
| 7 2 1 2 | 1 2 1 1 | 1 41 | (+) 8248 | -0.004802 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.003856 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004965 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003730 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | 0.005599 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.012144 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | -0.005616 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.003538 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.004044 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.008087 |
| 7 2 1 2 | 4 3 1 1 | 4 42 | (-) 8306 | 0.004897 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | -0.003800 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.004903 |
| 7 2 1 2 | 3 5 2 1 | 11 44 | (+) 8423 | 0.003420 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.008032 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008442 |
| 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | -0.005738 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.007202 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.008992 |
| 7 2 1 2 | 1 6 1 1 | 1 45 | (+) 8468 | 0.003712 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.004824 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.010546 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.008986 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.003535 |
| 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.006809 |
| 5 2 3 2 | 1 2 1 1 | 28 41 | (+) 8275 | -0.003586 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.014053 |
| 5 2 3 2 | 8 2 1 1 | 35 41 | (-) 8282 | 0.005549 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.005017 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.004079 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.009063 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.006911 |
| 5 2 3 2 | 3 4 1 1 | 30 43 | (+) 8387 | -0.003480 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.006596 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.006871 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | 0.008214 |
| 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003673 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.006082 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.008233 |
| 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | -0.003464 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.009106 |
| 3 2 5 2 | 6 5 2 1 | 54 44 | (-) 8466 | -0.003709 |
| 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003545 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | 0.003808 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (+) 8679 | 0.003923 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | -0.004376 |
| 3 3 5 3 | 6 2 2 1 | 54 48 | (-) 8686 | -0.003836 |
| 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004653 |
| 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.004245 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004545 |
| 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003982 |
| 8 1 1 2 | 3 11 3 1 | 9 32 | (+) 11472 | -0.003452 |
| 8 1 1 2 | 3 11 3 1 | 9 32 | (-) 11472 | 0.003805 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.009131 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | -0.003759 |
| 7 1 2 2 | 1 9 1 1 | 10 30 | (-) 11411 | 0.003833 |
| 7 1 2 2 | 8 9 1 1 | 17 30 | (+) 11418 | 0.003542 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.012190 |
| 7 1 2 2 | 8 11 1 1 | 17 32 | (+) 11480 | 0.003776 |
| 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.004480 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005179 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.006960 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | -0.006784 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (+) 11450 | 0.004324 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004734 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | 0.004361 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004544 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.006100 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | -0.009404 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.006826 |
| 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004148 |
| 4 1 5 2 | 3 11 1 1 | 28 32 | (-) 11491 | 0.003623 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | 0.003958 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | 0.006504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199271
Printed all double excitations greater than 0.003411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2449 %
Double Excitation Contribution (+/-): 0.4891 % / 1.2660 %
||T1||/||T2|| : 7.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.391181 |
| 5 3 | 2 1 | 29 | | 0.804212 |
| 7 1 | 1 2 | 9 | | 0.323178 |
| 7 1 | 2 3 | 18 | | 0.227119 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029839 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.036851 |
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.027786 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.031709 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.031402 |
| 6 1 3 2 | 8 9 1 1 | 25 30 | (+) 11426 | -0.028176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026496
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2727647410 7.4223061671
2 0.2977585680 8.1024227966
3 0.9112601227 24.7966493134
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.076291707337077
@@ 8 2 -109.051297880332356
@@ 8 3 -108.437796325690030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8897 %
Double Excitation Contribution : 2.1103 %
||T1||/||T2|| : 6.8107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.692341 |
| 7 2 | 1 1 | 10 | | 0.692347 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007525 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.006515 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007526 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.006515 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.013234 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.013188 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | 853 | -0.007213 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.013234 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.013187 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | 860 | 0.007212 |
| 5 3 1 2 | 14 3 1 1 | 14 12 | 938 | -0.005895 |
| 5 3 1 2 | 7 3 2 1 | 21 12 | 945 | 0.005895 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012091 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.006930 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006569 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009629 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025781 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.020371 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.009064 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007364 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.006477 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.006477 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022430 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024533 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.010017 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007364 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009926 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.012767 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.006244 |
| 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006400 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009628 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022431 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024534 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.010018 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007363 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025781 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.020371 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.009063 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007363 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009927 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012091 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.006931 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006570 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.012767 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.006243 |
| 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006400 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007870 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006781 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007870 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006781 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019979 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007418 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019979 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007418 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008407 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006416 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006112 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010916 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009058 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009057 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.008469 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.008469 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006104 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008036 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008036 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.019925 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006104 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007279 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019924 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019979 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007418 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019979 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007417 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009057 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008407 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006416 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006112 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010916 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009058 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006104 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008036 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006104 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.008468 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.008468 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008036 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.019924 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019924 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007279 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009628 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006858 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007364 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009770 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013651 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008855 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006205 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.009926 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014327 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011021 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007364 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007138 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006858 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009628 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007363 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011020 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007363 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008856 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014327 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013652 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006205 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.009926 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007138 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.005811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4622 %
Double Excitation Contribution : 2.5378 %
||T1||/||T2|| : 6.1971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692251 |
| 7 2 | 1 1 | 10 | | 0.692248 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.037335 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.037335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1182 %
Double Excitation Contribution : 5.8818 %
||T1||/||T2|| : 4.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.679520 |
| 7 2 | 2 1 | 11 | | 0.679464 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.067370 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.079776 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.079768 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.067377 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.054210 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.054216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048505
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2331522400 6.3443951824
2 0.2704073114 7.3581572424
3 0.9039294714 24.5971721448
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.115904208356454
@@ 8 2 -109.078649137014594
@@ 8 3 -108.445126976973441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4063 %
Double Excitation Contribution (+/-): 0.1446 % / 0.4491 %
||T1||/||T2|| : 12.9397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.695294 |
| 7 2 | 1 1 | 10 | | 0.695295 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003754 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003250 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003755 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003249 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006623 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006484 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003635 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006623 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006484 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003635 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006220 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003299 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003280 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.010945 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.009350 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.004454 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003155 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003155 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013110 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010971 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004839 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004606 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011090 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013109 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.007655 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010971 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004428 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004839 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.010945 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009350 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004453 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006220 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003184 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003299 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003281 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004606 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003887 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003327 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003887 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003327 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009446 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003628 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003105 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003443 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004010 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003397 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003151 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005274 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004084 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004621 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004231 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008919 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.005093 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.007359 |
| 6 1 1 3 | 6 1 3 1 | 22 25 | (+) 3778 | 0.003201 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003943 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003960 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003819 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004798 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.003097 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004806 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003865 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003537 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009296 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003105 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003443 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009446 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003628 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004084 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004010 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003397 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003151 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005274 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004621 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.005093 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.007359 |
| 7 1 1 2 | 8 7 2 1 | 16 28 | (+) 6852 | 0.003201 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003959 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004231 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003866 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003943 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004806 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009296 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008919 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003819 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004798 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.003097 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003537 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004953 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004755 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003337 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003668 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004102 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004708 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004977 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004237 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003902 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003099 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004892 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006937 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.003755 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003449 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011091 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.007655 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003337 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004428 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004953 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004755 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003668 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003903 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.003755 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004237 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006936 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003184 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004977 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003099 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004892 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003449 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004102 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.003082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2165 %
Double Excitation Contribution (+/-): 0.1762 % / 0.6073 %
||T1||/||T2|| : 11.2534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696935 |
| 7 2 | 1 1 | 10 | | -0.696912 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.018586 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.018586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.017703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4654 %
Double Excitation Contribution (+/-): 0.2986 % / 1.2360 %
||T1||/||T2|| : 8.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.691818 |
| 7 2 | 2 1 | 11 | | 0.691759 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.028669 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.034817 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.034815 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.028670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3490564483678327
Iter. 1: Coupled cluster CCSD energy : -109.2648369784116795
Iter. 2: Coupled cluster CCSD energy : -109.2928078002376253
Iter. 3: Coupled cluster CCSD energy : -109.2968451672161905
Iter. 4: Coupled cluster CCSD energy : -109.2994047603167473
Iter. 5: Coupled cluster CCSD energy : -109.2999034797308298
Iter. 6: Coupled cluster CCSD energy : -109.2999947213223777
Iter. 7: Coupled cluster CCSD energy : -109.3000204546839740
Iter. 8: Coupled cluster CCSD energy : -109.3000249171446825
Iter. 9: Coupled cluster CCSD energy : -109.3000246216414979
Iter. 10: Coupled cluster CCSD energy : -109.3000248259930061
Iter. 11: Coupled cluster CCSD energy : -109.3000247298980270
Iter. 12: Coupled cluster CCSD energy : -109.3000247991187024
Iter. 13: Coupled cluster CCSD energy : -109.3000247755475272
Iter. 14: Coupled cluster CCSD energy : -109.3000247916924224
Iter. 15: Coupled cluster CCSD energy : -109.3000247907829277
CCSD energy converged to within 0.10D-07 is -109.300024790783
Final 2-norm of the CC vector function: 1.95737569D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.3490564484
Total CCSD energy: -109.3000247908
+--------------------------------------------+
! 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: 13845
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 0.4812973483 13.0967670634
2 0.6223956183 16.9362463013
3 0.6267595598 17.0549951883
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.818727442497035
@@ 1 2 -108.677629172441982
@@ 1 3 -108.673265231009850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4043 %
Double Excitation Contribution : 98.5957 %
||T1||/||T2|| : 0.1193
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 | 40 | | 0.070502 |
| 2 2 | 2 1 | 41 | | -0.026756 |
| 3 3 | 1 1 | 47 | | 0.070502 |
| 3 3 | 2 1 | 48 | | -0.026756 |
| 5 5 | 1 2 | 68 | | -0.036802 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.379011 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.379011 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.764140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.023701
Printed all double excitations greater than 0.198591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3274 %
Double Excitation Contribution : 85.6726 %
||T1||/||T2|| : 0.4089
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 | 40 | | -0.257274 |
| 3 3 | 1 1 | 47 | | 0.257274 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.411337 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.411337 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.450544 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.450544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.075703
Printed all double excitations greater than 0.185119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1027 %
Double Excitation Contribution : 89.8973 %
||T1||/||T2|| : 0.3352
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 | 40 | | -0.215660 |
| 3 3 | 1 1 | 47 | | 0.215660 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.418728 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.418728 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.455896 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.455896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.063570
Printed all double excitations greater than 0.189628
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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 0.6175821864 16.8052661541
2 0.6692023155 18.2099213225
3 0.7182509119 19.5446015224
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.682442604429824
@@ 1 2 -108.630822475238617
@@ 1 3 -108.581773878899824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3570 %
Double Excitation Contribution (+/-): 0.3411 % / 1.3018 %
||T1||/||T2|| : 7.7372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.966782 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.027335 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.044417 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.044417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8744 %
Double Excitation Contribution (+/-): 41.8984 % / 4.2272 %
||T1||/||T2|| : 1.0807
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 | 40 | | -0.473268 |
| 3 3 | 1 1 | 47 | | -0.473268 |
| 5 5 | 1 2 | 68 | | -0.209139 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.624339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.146798
Printed all double excitations greater than 0.135832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1475 %
Double Excitation Contribution (+/-): 1.9714 % / 2.8811 %
||T1||/||T2|| : 4.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.338533 |
| 2 2 | 1 1 | 40 | | -0.239137 |
| 3 3 | 1 1 | 47 | | -0.239137 |
| 5 5 | 1 2 | 68 | | -0.790180 |
| 5 5 | 2 2 | 69 | | 0.251334 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.047628 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.047628 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.117096 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.071858 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.071858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195087
Printed all double excitations greater than 0.044057
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.4493939870 12.2286324408
2 0.6161828154 16.7671873321
3 0.6469399235 17.6041308180
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.850630803823606
@@ 2 2 -108.683841975431235
@@ 2 3 -108.653084867324793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7587 %
Double Excitation Contribution : 30.2413 %
||T1||/||T2|| : 1.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.822254 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.405996 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.169289 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.232959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.167043
Printed all double excitations greater than 0.109984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0831 %
Double Excitation Contribution : 75.9169 %
||T1||/||T2|| : 0.5632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.470312 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.465654 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.244877 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.633177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.098149
Printed all double excitations greater than 0.174261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8887 %
Double Excitation Contribution : 19.1113 %
||T1||/||T2|| : 2.0573
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 | 22 | | 0.894792 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.167401 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.319779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.179876
Printed all double excitations greater than 0.087433
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.3836729062 10.4402708611
2 0.5277512530 14.3608421113
3 0.5902542595 16.0616354372
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.916351884600715
@@ 2 2 -108.772273537832220
@@ 2 3 -108.709770531269271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 0.1813 % / 2.9572 %
||T1||/||T2|| : 5.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.969307 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.038667 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.048928 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.102589 |
| 2 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.036756 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.065024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4652 %
Double Excitation Contribution (+/-): 13.9976 % / 81.5372 %
||T1||/||T2|| : 0.2162
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 | 22 | | -0.072829 |
| 2 1 | 1 3 | 15 | | 0.172388 |
| 2 1 | 2 3 | 16 | | -0.051651 |
| 6 5 | 1 2 | 46 | | 0.054527 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.592935 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.360237 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.634481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.042262
Printed all double excitations greater than 0.195484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4644 %
Double Excitation Contribution (+/-): 38.4255 % / 53.1101 %
||T1||/||T2|| : 0.3041
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 | 22 | | -0.079688 |
| 6 5 | 1 2 | 46 | | 0.269363 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.601105 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.543591 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.440280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.058187
Printed all double excitations greater than 0.191349
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.4493939870 12.2286324408
2 0.6161828154 16.7671873321
3 0.6469399235 17.6041308180
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.850630803823606
@@ 3 2 -108.683841975431235
@@ 3 3 -108.653084867324793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7587 %
Double Excitation Contribution : 30.2413 %
||T1||/||T2|| : 1.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.822254 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.169289 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.405996 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.232959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.167043
Printed all double excitations greater than 0.109984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0831 %
Double Excitation Contribution : 75.9169 %
||T1||/||T2|| : 0.5632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.470312 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.465654 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.633177 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.244877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.098149
Printed all double excitations greater than 0.174261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8887 %
Double Excitation Contribution : 19.1113 %
||T1||/||T2|| : 2.0573
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 | 25 | | 0.894792 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.167401 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.319779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.179876
Printed all double excitations greater than 0.087433
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.3836729062 10.4402708611
2 0.5277512530 14.3608421113
3 0.5902542595 16.0616354372
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.916351884600715
@@ 3 2 -108.772273537832234
@@ 3 3 -108.709770531269271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 0.1813 % / 2.9572 %
||T1||/||T2|| : 5.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.969307 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.102589 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.048928 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.038667 |
| 3 5 5 1 | 6 11 2 2 | 54 25 | (-) 7204 | 0.036756 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.065024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4652 %
Double Excitation Contribution (+/-): 13.9976 % / 81.5372 %
||T1||/||T2|| : 0.2162
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 | 25 | | -0.072829 |
| 3 1 | 1 3 | 15 | | 0.172388 |
| 3 1 | 2 3 | 16 | | -0.051651 |
| 7 5 | 1 2 | 46 | | 0.054527 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.592935 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.360237 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.634481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.042262
Printed all double excitations greater than 0.195484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4644 %
Double Excitation Contribution (+/-): 38.4255 % / 53.1101 %
||T1||/||T2|| : 0.3041
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 | 25 | | -0.079688 |
| 7 5 | 1 2 | 46 | | 0.269363 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.543591 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.601105 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.440280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.058187
Printed all double excitations greater than 0.191349
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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 0.5435889856 14.7918087403
2 0.6223956548 16.9362472922
3 0.6267594930 17.0549933718
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.756435805152833
@@ 4 2 -108.677629136025345
@@ 4 3 -108.673265297764289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0207 %
Double Excitation Contribution : 99.9793 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.010181 |
| 3 2 | 5 1 | 14 | | -0.010181 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488370 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488370 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488370 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.002880
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1105 %
Double Excitation Contribution : 91.8895 %
||T1||/||T2|| : 0.2971
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 | 17 | | -0.193569 |
| 3 2 | 1 1 | 10 | | -0.193569 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.648484 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.648484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.056958
Printed all double excitations greater than 0.191718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6057 %
Double Excitation Contribution : 94.3943 %
||T1||/||T2|| : 0.2437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.160644 |
| 3 2 | 1 1 | 10 | | 0.160644 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.651480 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.651480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.047353
Printed all double excitations greater than 0.194313
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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 0.4799834385 13.0610137597
2 0.5386484317 14.6573694300
3 0.6313357178 17.1795187823
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.820041352273208
@@ 4 2 -108.761376359050658
@@ 4 3 -108.668689072990858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4671 %
Double Excitation Contribution (+/-): 0.0780 % / 99.4549 %
||T1||/||T2|| : 0.0685
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 | 17 | | -0.045293 |
| 3 2 | 1 1 | 10 | | -0.045293 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.492438 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.476625 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.492438 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.476625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.013669
Printed all double excitations greater than 0.199532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0492 %
Double Excitation Contribution (+/-): 0.1934 % / 97.7574 %
||T1||/||T2|| : 0.1446
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 | 17 | | 0.097085 |
| 3 2 | 1 1 | 10 | | -0.097085 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.502940 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.458761 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.502940 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.458761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.028630
Printed all double excitations greater than 0.197940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1502 %
Double Excitation Contribution (+/-): 1.2916 % / 91.5581 %
||T1||/||T2|| : 0.2775
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 | 17 | | 0.180814 |
| 3 2 | 1 1 | 10 | | -0.180814 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.826098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8648
Printed all single excitations greater than 0.053480
Printed all double excitations greater than 0.192717
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2637057650 7.1757988889
2 0.4487788570 12.2118939042
3 0.6352766681 17.2867574959
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.036319025815331
@@ 5 2 -108.851245933744977
@@ 5 3 -108.664748122661877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9897 %
Double Excitation Contribution : 4.0103 %
||T1||/||T2|| : 4.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.686209 |
| 7 3 | 1 1 | 51 | | 0.686209 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.046850 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.047370 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.046850 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.047370 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.050414 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.051180 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.050414 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3129 %
Double Excitation Contribution : 3.6871 %
||T1||/||T2|| : 5.1109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.344975 |
| 5 1 | 2 3 | 30 | | 0.326664 |
| 6 2 | 1 1 | 43 | | 0.589328 |
| 7 3 | 1 1 | 51 | | 0.589328 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.050691 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.050691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196278
Printed all double excitations greater than 0.038404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9249 %
Double Excitation Contribution : 6.0751 %
||T1||/||T2|| : 3.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.895509 |
| 6 2 | 1 1 | 43 | | 0.201642 |
| 7 3 | 1 1 | 51 | | 0.201642 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.053801 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.054542 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.065046 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.079140 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.079140 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051475 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.050104 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.051475 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.050104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.193830
Printed all double excitations greater than 0.049295
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1447615087 3.9391610324
2 0.1981335723 5.3914887596
3 0.5415127421 14.7353112798
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.155263282069782
@@ 5 2 -109.101891218524230
@@ 5 3 -108.758512048684310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4168 %
Double Excitation Contribution (+/-): 0.1641 % / 0.4191 %
||T1||/||T2|| : 13.0562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692011 |
| 7 3 | 1 1 | 51 | | 0.692011 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004402 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006167 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006026 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003337 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006167 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006026 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003337 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004402 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003203 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003203 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006218 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003595 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005025 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003150 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003425 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008718 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004276 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004191 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004886 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003595 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003150 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004276 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003425 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004191 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004886 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003252 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.007775 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006218 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008876 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004120 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010732 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003991 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.008718 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005025 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004116 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003424 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004116 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003424 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003635 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011242 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003079 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003531 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003902 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011242 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003902 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006091 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003732 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004549 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003270 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003382 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004102 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003403 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003450 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006266 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003211 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004407 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006091 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003389 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004030 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003931 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006514 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003242 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003239 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012386 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004111 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003430 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005268 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004130 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011696 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003242 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007926 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003239 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003727 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004539 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011696 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011242 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003902 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003635 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011242 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003079 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003531 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003902 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003732 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004549 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003270 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003382 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004102 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003403 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003450 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006266 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006091 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003211 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004407 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006091 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003389 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003242 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011696 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004030 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003931 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006514 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003242 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007926 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011696 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003239 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003239 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.012386 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004111 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003430 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.005268 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004130 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003727 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004539 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007775 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010732 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003991 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008876 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004120 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0941 % / 0.5598 %
||T1||/||T2|| : 12.3256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.694738 |
| 7 3 | 1 1 | 51 | | -0.694738 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.004211 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006219 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006034 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003358 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006219 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.006034 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | 0.003358 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004211 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003513 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003513 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.013661 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.015340 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005598 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003978 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012335 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005079 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004820 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008083 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004195 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004145 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004967 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003842 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003600 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.003978 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004195 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004145 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004967 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003842 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.003683 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.013661 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012335 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005079 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003600 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003737 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.015340 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.005598 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008083 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004820 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003787 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003787 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003644 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011479 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003564 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003973 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003684 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003465 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004285 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003398 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003635 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004058 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003509 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003468 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006154 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003543 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004336 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005722 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003427 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004041 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003373 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006359 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003905 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003256 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004803 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.004962 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012873 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004164 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003397 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.005521 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004320 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011553 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003479 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004133 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003498 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004490 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003684 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003644 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011479 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003564 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003973 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003465 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004285 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003398 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003635 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004058 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003509 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003468 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006154 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003543 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004336 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005722 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003427 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003479 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004133 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004041 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.004962 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003373 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006359 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004803 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003905 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011553 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | -0.003256 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012873 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004164 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003397 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.005521 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004320 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003498 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004490 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005116 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006312 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006135 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004863 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004788 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006951 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005116 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006312 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003683 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006135 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003737 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004863 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004788 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3191 %
Double Excitation Contribution (+/-): 0.2568 % / 1.4241 %
||T1||/||T2|| : 7.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.886272 |
| 5 1 | 2 3 | 30 | | -0.385798 |
| 5 1 | 3 3 | 31 | | 0.201840 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.038801 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.038801 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.034402 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.034402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025930
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2548586578 6.9350568569
2 0.5967880785 16.2394296968
3 0.7366377557 20.0449329943
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.045166132971374
@@ 6 2 -108.703236712252689
@@ 6 3 -108.563387035069326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2625 %
Double Excitation Contribution : 5.7375 %
||T1||/||T2|| : 4.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.960187 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.057827 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.137525 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.083559 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8278 %
Double Excitation Contribution : 5.1722 %
||T1||/||T2|| : 4.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.895550 |
| 5 2 | 2 1 | 26 | | -0.309155 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.097229 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.050506 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1346 %
Double Excitation Contribution : 50.8654 %
||T1||/||T2|| : 0.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.147394 |
| 6 1 | 1 2 | 9 | | -0.650386 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.516869 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180530 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.377667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.140192
Printed all double excitations greater than 0.142640
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097689436 5.7081033195
2 0.5522734036 15.0281237751
3 0.7208680298 19.6158169223
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.090255847188345
@@ 6 2 -108.747751387152945
@@ 6 3 -108.579156761027832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7142 %
Double Excitation Contribution (+/-): 0.2258 % / 1.0599 %
||T1||/||T2|| : 8.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980602 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024040 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031987 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049379 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9066 %
Double Excitation Contribution (+/-): 0.1477 % / 0.9457 %
||T1||/||T2|| : 9.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.872657 |
| 5 2 | 2 1 | 26 | | -0.388028 |
| 5 2 | 3 1 | 27 | | 0.230185 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.036852 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.031660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1167 %
Double Excitation Contribution (+/-): 5.6403 % / 43.2430 %
||T1||/||T2|| : 1.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.148167 |
| 6 1 | 1 2 | 9 | | 0.664096 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.348348 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.223861 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.499410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.142992
Printed all double excitations greater than 0.139833
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2548586578 6.9350568569
2 0.5967880785 16.2394296968
3 0.7366377557 20.0449329943
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.045166132971374
@@ 7 2 -108.703236712252689
@@ 7 3 -108.563387035069326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2625 %
Double Excitation Contribution : 5.7375 %
||T1||/||T2|| : 4.0533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.960187 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.057827 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.083559 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.137525 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194178
Printed all double excitations greater than 0.047906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8278 %
Double Excitation Contribution : 5.1722 %
||T1||/||T2|| : 4.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.895550 |
| 5 3 | 2 1 | 29 | | -0.309155 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.097229 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.050506 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.062038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.194759
Printed all double excitations greater than 0.045485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.1346 %
Double Excitation Contribution : 50.8654 %
||T1||/||T2|| : 0.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.147394 |
| 7 1 | 1 2 | 9 | | -0.650386 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180530 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.516869 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.377667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.140192
Printed all double excitations greater than 0.142640
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097689436 5.7081033195
2 0.5522734036 15.0281237751
3 0.7208680298 19.6158169223
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.090255847188345
@@ 7 2 -108.747751387152945
@@ 7 3 -108.579156761027832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7142 %
Double Excitation Contribution (+/-): 0.2258 % / 1.0599 %
||T1||/||T2|| : 8.7621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980602 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024040 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025481 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049379 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9066 %
Double Excitation Contribution (+/-): 0.1477 % / 0.9457 %
||T1||/||T2|| : 9.5108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.872657 |
| 5 3 | 2 1 | 29 | | -0.388028 |
| 5 3 | 3 1 | 30 | | 0.230185 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.036852 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.031660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1167 %
Double Excitation Contribution (+/-): 5.6403 % / 43.2430 %
||T1||/||T2|| : 1.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.148167 |
| 7 1 | 1 2 | 9 | | 0.664096 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.223861 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.348348 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.499410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.142992
Printed all double excitations greater than 0.139833
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2434513427 6.6246480234
2 0.2637057808 7.1757993197
3 0.8743853838 23.7932366258
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.056573448053200
@@ 8 2 -109.036319009983870
@@ 8 3 -108.425639406994378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2313 %
Double Excitation Contribution : 2.7687 %
||T1||/||T2|| : 5.9260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.689532 |
| 7 2 | 1 1 | 10 | | 0.689532 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007756 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007756 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011518 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011528 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011518 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011528 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012795 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012552 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.028666 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018300 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.007797 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009359 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.022924 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.024372 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.009360 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009359 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014055 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014757 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012552 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.022925 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.024372 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.009360 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009359 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.028666 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018300 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.007797 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009359 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014055 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012795 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014757 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007165 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007165 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022575 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007753 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022575 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007753 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007218 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007939 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.006831 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008313 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006742 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007274 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012101 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.011788 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.011788 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010040 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010040 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006694 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009822 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009822 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.023656 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006694 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007072 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009499 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023656 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022575 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007753 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022575 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007753 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.011788 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007218 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007939 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.006831 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008313 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006742 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007274 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012101 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.011788 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006694 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009822 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006694 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010040 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010040 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009822 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.023656 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023656 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007072 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009499 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012552 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.015497 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.015207 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009359 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009845 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016421 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009708 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.009756 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.007495 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014055 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018383 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.021278 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009359 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008305 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.015497 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.015207 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012552 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009359 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.009756 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.021278 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009359 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009708 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018383 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016421 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.007495 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014055 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008305 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.006656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9897 %
Double Excitation Contribution : 4.0103 %
||T1||/||T2|| : 4.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.686209 |
| 7 2 | 1 1 | 10 | | 0.686209 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.050414 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.051180 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.050414 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.051180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1064 %
Double Excitation Contribution : 14.8936 %
||T1||/||T2|| : 2.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.644765 |
| 7 2 | 2 1 | 11 | | 0.644732 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.086579 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.112630 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.112625 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.086583 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.079488 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.079485 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.120524 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.104020 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.120528 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.104024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.184506
Printed all double excitations greater than 0.077184
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1981333565 5.3914828891
2 0.2340615247 6.3691380785
3 0.7788697045 21.1941227791
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.101891434260637
@@ 8 2 -109.065963266042274
@@ 8 3 -108.521155086267655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3461 %
Double Excitation Contribution (+/-): 0.0941 % / 0.5599 %
||T1||/||T2|| : 12.3255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.694737 |
| 7 2 | 1 1 | 10 | | 0.694737 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004211 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003513 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004211 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003513 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006219 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.006034 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003358 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006219 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.006034 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003358 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006882 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.008299 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007682 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013449 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009631 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003965 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003977 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.003681 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013449 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003736 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009631 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003965 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.008299 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007682 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006882 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003977 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003788 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003788 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011480 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003973 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003644 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003684 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003564 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003466 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004283 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003398 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003635 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004059 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003509 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003468 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006154 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005721 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003544 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004336 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003427 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004042 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.004963 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012871 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004164 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003373 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006360 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003479 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004133 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004804 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003399 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.005520 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004320 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004788 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003905 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.003256 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003498 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004489 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011553 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003644 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003684 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003564 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011480 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003973 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005721 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003466 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004283 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003398 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003635 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004059 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003509 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003468 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006154 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003544 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004336 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003427 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004042 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003373 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006360 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004804 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003479 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.004963 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003905 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004133 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.004788 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011553 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.003256 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012871 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004164 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003399 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.005520 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004320 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003498 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004489 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005116 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006313 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.006343 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006362 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004863 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004145 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004967 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005127 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004821 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003978 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006952 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008682 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.007006 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004196 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.003681 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.006343 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003736 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006362 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005116 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006313 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004863 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.007006 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004821 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008682 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005127 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003978 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006952 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004196 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004145 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.004967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9503 %
Double Excitation Contribution (+/-): 0.1138 % / 0.9359 %
||T1||/||T2|| : 9.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.695383 |
| 7 2 | 1 1 | 10 | | -0.695383 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025176 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.025697 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025176 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.025697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2850 %
Double Excitation Contribution (+/-): 0.5801 % / 96.1349 %
||T1||/||T2|| : 0.1843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.086036 |
| 8 1 | 1 3 | 7 | | -0.147408 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.676060 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.676059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.036249
Printed all double excitations greater than 0.196688
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3000247907829277
Iter. 1: Coupled cluster CC3 energy : -109.3375099862826545
Iter. 2: Coupled cluster CC3 energy : -109.3306180899813711
Iter. 3: Coupled cluster CC3 energy : -109.3318945214053173
Iter. 4: Coupled cluster CC3 energy : -109.3321173889749076
Iter. 5: Coupled cluster CC3 energy : -109.3321889855569253
Iter. 6: Coupled cluster CC3 energy : -109.3322300442535067
Iter. 7: Coupled cluster CC3 energy : -109.3322432268245024
Iter. 8: Coupled cluster CC3 energy : -109.3322454644202253
Iter. 9: Coupled cluster CC3 energy : -109.3322459912940019
Iter. 10: Coupled cluster CC3 energy : -109.3322460126923090
Iter. 11: Coupled cluster CC3 energy : -109.3322461406447133
Iter. 12: Coupled cluster CC3 energy : -109.3322461444163451
CC3 energy converged to within 0.10D-07 is -109.332246144416
Final 2-norm of the CC vector function: 2.19582813D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.3000247908
Total CC3 energy: -109.3322461444
+--------------------------------------------+
! 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: 13845
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= 0.626760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3939876173 10.7209484287
2 0.5222013339 14.2098211305
3 0.5405311592 14.7086010517
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.938258527100743
@@ 1 2 -108.810044810560257
@@ 1 3 -108.791714985169619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8720 %
Double Excitation Contribution : 99.1280 %
||T1||/||T2|| : 0.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.025443 |
| 2 2 | 1 1 | 40 | | 0.055575 |
| 2 2 | 2 1 | 41 | | -0.022268 |
| 3 3 | 1 1 | 47 | | 0.055575 |
| 3 3 | 2 1 | 48 | | -0.022268 |
| 5 5 | 1 2 | 68 | | -0.022476 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371345 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371345 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.772001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.018676
Printed all double excitations greater than 0.199126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3910 %
Double Excitation Contribution : 99.6090 %
||T1||/||T2|| : 0.0627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | 0.034201 |
| 2 2 | 1 1 | 40 | | -0.031745 |
| 2 2 | 2 1 | 41 | | 0.014136 |
| 3 3 | 1 1 | 47 | | 0.031745 |
| 3 3 | 2 1 | 48 | | -0.014136 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.413716 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.413716 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.500930 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.500930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.012506
Printed all double excitations greater than 0.199609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6560 %
Double Excitation Contribution : 97.3440 %
||T1||/||T2|| : 0.1652
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 | 40 | | -0.105199 |
| 2 2 | 2 1 | 41 | | 0.038312 |
| 3 3 | 1 1 | 47 | | 0.105199 |
| 3 3 | 2 1 | 48 | | -0.038312 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.279634 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.279634 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.334259 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.334259 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.492608 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.492608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.032594
Printed all double excitations greater than 0.197326
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= 0.540531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396581 10.791528
2 0.526059 14.314802
3 0.543194 14.781070
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= 0.543194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396507 10.789498
2 0.525946 14.311724
3 0.543118 14.778983
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.789128485235153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8829 %
Double Excitation Contribution : 99.1171 %
||T1||/||T2|| : 0.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.025181 |
| 2 2 | 1 1 | 40 | | 0.055961 |
| 2 2 | 2 1 | 41 | | -0.022394 |
| 3 3 | 1 1 | 47 | | 0.055961 |
| 3 3 | 2 1 | 48 | | -0.022394 |
| 5 5 | 1 2 | 68 | | -0.022864 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371486 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371486 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.018793
Printed all double excitations greater than 0.199115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3909 %
Double Excitation Contribution : 99.6091 %
||T1||/||T2|| : 0.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | 0.033407 |
| 2 2 | 1 1 | 40 | | -0.032244 |
| 2 2 | 2 1 | 41 | | 0.014044 |
| 3 3 | 1 1 | 47 | | 0.032244 |
| 3 3 | 2 1 | 48 | | -0.014044 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.400324 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.400324 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.512115 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.512115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.012504
Printed all double excitations greater than 0.199609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9365 %
Double Excitation Contribution : 97.0635 %
||T1||/||T2|| : 0.1739
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 | 40 | | -0.110958 |
| 2 2 | 2 1 | 41 | | 0.039953 |
| 3 3 | 1 1 | 47 | | 0.110958 |
| 3 3 | 2 1 | 48 | | -0.039953 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.292316 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.292316 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.335892 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.335892 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.482354 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.482354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.034272
Printed all double excitations greater than 0.197042
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= 0.525946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397005 10.803053
2 0.526680 14.331700
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= 0.526680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396985 10.802498
2 0.526651 14.330898
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.805595302940787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8842 %
Double Excitation Contribution : 99.1158 %
||T1||/||T2|| : 0.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.025159 |
| 2 2 | 1 1 | 40 | | 0.056005 |
| 2 2 | 2 1 | 41 | | -0.022421 |
| 3 3 | 1 1 | 47 | | 0.056005 |
| 3 3 | 2 1 | 48 | | -0.022421 |
| 5 5 | 1 2 | 68 | | -0.022882 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371501 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371501 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.018806
Printed all double excitations greater than 0.199114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3893 %
Double Excitation Contribution : 99.6107 %
||T1||/||T2|| : 0.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | 0.033267 |
| 2 2 | 1 1 | 40 | | -0.032223 |
| 2 2 | 2 1 | 41 | | 0.014004 |
| 3 3 | 1 1 | 47 | | 0.032223 |
| 3 3 | 2 1 | 48 | | -0.014004 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.397769 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.397769 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.514272 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.514272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.012478
Printed all double excitations greater than 0.199610
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400589 10.900594
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400496 10.898043
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.931750436194193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8995 %
Double Excitation Contribution : 99.1005 %
||T1||/||T2|| : 0.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.024802 |
| 2 2 | 1 1 | 40 | | 0.056537 |
| 2 2 | 2 1 | 41 | | -0.022590 |
| 3 3 | 1 1 | 47 | | 0.056537 |
| 3 3 | 2 1 | 48 | | -0.022590 |
| 5 5 | 1 2 | 68 | | -0.023429 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.371690 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.371690 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.771302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.018968
Printed all double excitations greater than 0.199098
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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= 0.718251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5671482056 15.4328877276
2 0.6075549653 16.5324115896
3 0.6982750720 19.0010312682
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.765097938780372
@@ 1 2 -108.724691179112156
@@ 1 3 -108.633971072425297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8714 %
Double Excitation Contribution (+/-): 85.2611 % / 7.8675 %
||T1||/||T2|| : 0.2716
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 | 40 | | -0.156105 |
| 2 2 | 2 1 | 41 | | 0.063858 |
| 3 3 | 1 1 | 47 | | -0.156105 |
| 3 3 | 2 1 | 48 | | 0.063858 |
| 5 5 | 1 2 | 68 | | -0.077319 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.885515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.052427
Printed all double excitations greater than 0.193006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8172 %
Double Excitation Contribution (+/-): 0.4154 % / 1.7675 %
||T1||/||T2|| : 6.6942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.964958 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029734 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029734 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030918 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050938 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9984 %
Double Excitation Contribution (+/-): 0.8387 % / 10.1629 %
||T1||/||T2|| : 2.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.291651 |
| 2 2 | 1 1 | 40 | | -0.274368 |
| 3 3 | 1 1 | 47 | | -0.274368 |
| 5 5 | 1 2 | 68 | | -0.747093 |
| 5 5 | 2 2 | 69 | | 0.245445 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.079700 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.079700 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.172086 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.072674 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.172086 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.072674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.188678
Printed all double excitations greater than 0.066337
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= 0.698275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567975 15.455380
2 0.607671 16.535576
3 0.698529 19.007947
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= 0.698529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567965 15.455127
2 0.607671 16.535561
3 0.698529 19.007931
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.633717512374005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0178 %
Double Excitation Contribution (+/-): 85.1287 % / 7.8535 %
||T1||/||T2|| : 0.2747
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 | 40 | | -0.158227 |
| 2 2 | 2 1 | 41 | | 0.064055 |
| 3 3 | 1 1 | 47 | | -0.158227 |
| 3 3 | 2 1 | 48 | | 0.064055 |
| 5 5 | 1 2 | 68 | | -0.077582 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.884828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9204
Printed all single excitations greater than 0.052982
Printed all double excitations greater than 0.192855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8220 %
Double Excitation Contribution (+/-): 0.4146 % / 1.7634 %
||T1||/||T2|| : 6.7018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.965013 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029702 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029702 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030891 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050875 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197810
Printed all double excitations greater than 0.029516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1327 %
Double Excitation Contribution (+/-): 0.8395 % / 10.0278 %
||T1||/||T2|| : 2.8639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.291942 |
| 2 2 | 1 1 | 40 | | -0.274719 |
| 3 3 | 1 1 | 47 | | -0.274719 |
| 5 5 | 1 2 | 68 | | -0.747586 |
| 5 5 | 2 2 | 69 | | 0.245568 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.079376 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.079376 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.170644 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.072165 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.170644 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.072165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.188820
Printed all double excitations greater than 0.065931
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= 0.607671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571563 15.553009
2 0.608183 16.549495
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= 0.608183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.571546 15.552556
2 0.608182 16.549466
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.724064446642259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6823 %
Double Excitation Contribution (+/-): 84.5315 % / 7.7861 %
||T1||/||T2|| : 0.2885
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 | 40 | | -0.167558 |
| 2 2 | 2 1 | 41 | | 0.064937 |
| 3 3 | 1 1 | 47 | | -0.167558 |
| 3 3 | 2 1 | 48 | | 0.064937 |
| 5 5 | 1 2 | 68 | | -0.078774 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.881742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9210
Printed all single excitations greater than 0.055434
Printed all double excitations greater than 0.192164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8453 %
Double Excitation Contribution (+/-): 0.4113 % / 1.7434 %
||T1||/||T2|| : 6.7387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.965255 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.029488 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.029488 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.030782 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.050618 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.050618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029358
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572926 15.590113
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.572883 15.588927
Converged root to diff. 0.000044 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.759363589504460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9431 %
Double Excitation Contribution (+/-): 84.2958 % / 7.7610 %
||T1||/||T2|| : 0.2937
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 | 40 | | -0.171061 |
| 2 2 | 2 1 | 41 | | 0.065254 |
| 3 3 | 1 1 | 47 | | -0.171061 |
| 3 3 | 2 1 | 48 | | 0.065254 |
| 5 5 | 1 2 | 68 | | -0.079183 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.880513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.056367
Printed all double excitations greater than 0.191893
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.646940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4047580805 11.0140276410
2 0.5273994935 14.3512702501
3 0.5588216521 15.2063106812
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.927488063899077
@@ 2 2 -108.804846650902377
@@ 2 3 -108.773424492276789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.3594 %
Double Excitation Contribution : 61.6406 %
||T1||/||T2|| : 0.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.606893 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.582953 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.219018 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.411302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.123870
Printed all double excitations greater than 0.157023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8292 %
Double Excitation Contribution : 60.1708 %
||T1||/||T2|| : 0.8136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.621640 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.489109 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.536948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.126221
Printed all double excitations greater than 0.155140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1374 %
Double Excitation Contribution : 83.8626 %
||T1||/||T2|| : 0.4387
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 | 22 | | -0.093298 |
| 6 5 | 1 2 | 46 | | 0.380206 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.451027 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.270418 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.710951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.080343
Printed all double excitations greater than 0.183153
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= 0.558822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407081 11.077249
2 0.530097 14.424682
3 0.562056 15.294314
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= 0.562056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406999 11.075012
2 0.530005 14.422159
3 0.561942 15.291219
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= 0.561942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407003 11.075103
2 0.530007 14.422219
3 0.561946 15.291320
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.770300461830431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5210 %
Double Excitation Contribution : 60.4790 %
||T1||/||T2|| : 0.8084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.616170 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.577683 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.217495 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.405554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.125731
Printed all double excitations greater than 0.155537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0936 %
Double Excitation Contribution : 59.9064 %
||T1||/||T2|| : 0.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.623836 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.476244 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.543462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.126639
Printed all double excitations greater than 0.154799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3851 %
Double Excitation Contribution : 84.6149 %
||T1||/||T2|| : 0.4264
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 | 22 | | -0.097807 |
| 6 5 | 1 2 | 46 | | 0.369007 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.455434 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.264815 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.715757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.078448
Printed all double excitations greater than 0.183973
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= 0.530007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407797 11.096720
2 0.530945 14.447754
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= 0.530945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407771 11.096016
2 0.530926 14.447245
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.801319652876430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9247 %
Double Excitation Contribution : 60.0753 %
||T1||/||T2|| : 0.8152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.619363 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.575813 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.216958 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.403580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.126372
Printed all double excitations greater than 0.155016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.1649 %
Double Excitation Contribution : 59.8351 %
||T1||/||T2|| : 0.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.624435 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.471734 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.545642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.126752
Printed all double excitations greater than 0.154706
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410620 11.173534
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410560 11.171907
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.921686095869120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4033 %
Double Excitation Contribution : 58.5967 %
||T1||/||T2|| : 0.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.630919 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.568992 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.215062 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.396090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.128691
Printed all double excitations greater than 0.153097
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.590254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3733548800 10.1595030856
2 0.4217894373 11.4774744332
3 0.4748955947 12.9225664873
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.958891264443380
@@ 2 2 -108.910456707149962
@@ 2 3 -108.857350549706084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7314 %
Double Excitation Contribution (+/-): 0.1605 % / 8.1081 %
||T1||/||T2|| : 3.3307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.943387 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.183023 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.171142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6188 %
Double Excitation Contribution (+/-): 19.4283 % / 75.9528 %
||T1||/||T2|| : 0.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.116856 |
| 6 5 | 1 2 | 46 | | 0.161477 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601350 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.426738 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.564624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.042983
Printed all double excitations greater than 0.195327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8997 %
Double Excitation Contribution (+/-): 29.8439 % / 39.2564 %
||T1||/||T2|| : 0.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.545155 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.531874 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.406461 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.439188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.111175
Printed all double excitations greater than 0.166253
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= 0.474896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374478 10.190062
2 0.426372 11.602172
3 0.479690 13.053031
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= 0.479690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374436 10.188911
2 0.426189 11.597182
3 0.479499 13.047824
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= 0.479499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374436 10.188930
2 0.426196 11.597375
3 0.479506 13.048029
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.852739885693765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2348 %
Double Excitation Contribution (+/-): 0.1618 % / 7.6035 %
||T1||/||T2|| : 3.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.945996 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.177561 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.162578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4135 %
Double Excitation Contribution (+/-): 18.9352 % / 76.6513 %
||T1||/||T2|| : 0.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.119227 |
| 6 5 | 1 2 | 46 | | 0.153112 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601162 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.421145 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.572952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.042017
Printed all double excitations greater than 0.195537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7226 %
Double Excitation Contribution (+/-): 30.7162 % / 40.5612 %
||T1||/||T2|| : 0.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.525490 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.539467 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.419663 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.442034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.107187
Printed all double excitations greater than 0.168852
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= 0.426196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374911 10.201857
2 0.428183 11.651456
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= 0.428183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374911 10.201853
2 0.428113 11.649548
Converged root to diff. 0.000070 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.904133111542748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4402 %
Double Excitation Contribution (+/-): 0.1625 % / 7.3973 %
||T1||/||T2|| : 3.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.947058 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.175212 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.159035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3412 %
Double Excitation Contribution (+/-): 18.7261 % / 76.9327 %
||T1||/||T2|| : 0.2130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.120230 |
| 6 5 | 1 2 | 46 | | 0.149863 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.601066 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.418747 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.576284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.041671
Printed all double excitations greater than 0.195611
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375348 10.213739
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375348 10.213741
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.956898042370426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6239 %
Double Excitation Contribution (+/-): 0.1638 % / 7.2123 %
||T1||/||T2|| : 3.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.948009 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.173007 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.155901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192483
Printed all double excitations greater than 0.054318
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.646940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4047580805 11.0140276410
2 0.5273994935 14.3512702501
3 0.5588216521 15.2063106812
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.927488063899091
@@ 3 2 -108.804846650902377
@@ 3 3 -108.773424492276789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.3594 %
Double Excitation Contribution : 61.6406 %
||T1||/||T2|| : 0.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.606893 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.219018 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.582953 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.411302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.123870
Printed all double excitations greater than 0.157023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8292 %
Double Excitation Contribution : 60.1708 %
||T1||/||T2|| : 0.8136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.621640 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.536948 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.489109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.126221
Printed all double excitations greater than 0.155140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1374 %
Double Excitation Contribution : 83.8626 %
||T1||/||T2|| : 0.4387
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 | 25 | | -0.093298 |
| 7 5 | 1 2 | 46 | | 0.380206 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.270418 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.451027 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.710951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.080343
Printed all double excitations greater than 0.183153
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= 0.558822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407081 11.077249
2 0.530097 14.424682
3 0.562056 15.294314
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= 0.562056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406999 11.075012
2 0.530005 14.422159
3 0.561942 15.291219
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= 0.561942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407003 11.075103
2 0.530007 14.422219
3 0.561946 15.291320
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.770300461830431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5210 %
Double Excitation Contribution : 60.4790 %
||T1||/||T2|| : 0.8084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.616170 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.217495 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.577683 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.405554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.125731
Printed all double excitations greater than 0.155537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.0936 %
Double Excitation Contribution : 59.9064 %
||T1||/||T2|| : 0.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.623836 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.543462 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.476244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.126639
Printed all double excitations greater than 0.154799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3851 %
Double Excitation Contribution : 84.6149 %
||T1||/||T2|| : 0.4264
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 | 25 | | -0.097807 |
| 7 5 | 1 2 | 46 | | 0.369007 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.264815 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.455434 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.715757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.078448
Printed all double excitations greater than 0.183973
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= 0.530007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407797 11.096720
2 0.530945 14.447754
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= 0.530945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407771 11.096016
2 0.530926 14.447245
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.801319652876444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9247 %
Double Excitation Contribution : 60.0753 %
||T1||/||T2|| : 0.8152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.619363 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.216958 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.575813 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.403580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.126372
Printed all double excitations greater than 0.155016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.1649 %
Double Excitation Contribution : 59.8351 %
||T1||/||T2|| : 0.8193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.624435 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.545642 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.471734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.126752
Printed all double excitations greater than 0.154706
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410620 11.173534
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410560 11.171907
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.921686095869120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4033 %
Double Excitation Contribution : 58.5967 %
||T1||/||T2|| : 0.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.630919 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.215062 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.568992 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.396090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.128691
Printed all double excitations greater than 0.153097
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.590254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3733548800 10.1595030856
2 0.4217894373 11.4774744332
3 0.4748955947 12.9225664873
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.958891264443380
@@ 3 2 -108.910456707149962
@@ 3 3 -108.857350549706084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7314 %
Double Excitation Contribution (+/-): 0.1605 % / 8.1081 %
||T1||/||T2|| : 3.3307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.943387 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.183023 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.171142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6188 %
Double Excitation Contribution (+/-): 19.4283 % / 75.9528 %
||T1||/||T2|| : 0.2201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.116856 |
| 7 5 | 1 2 | 46 | | 0.161477 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601350 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.426738 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.564624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.042983
Printed all double excitations greater than 0.195327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8997 %
Double Excitation Contribution (+/-): 29.8439 % / 39.2564 %
||T1||/||T2|| : 0.6687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.545155 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.406461 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.531874 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.439188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.111175
Printed all double excitations greater than 0.166253
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= 0.474896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374478 10.190062
2 0.426372 11.602172
3 0.479690 13.053031
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= 0.479690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374436 10.188911
2 0.426189 11.597182
3 0.479499 13.047824
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= 0.479499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374436 10.188930
2 0.426196 11.597375
3 0.479506 13.048029
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.852739885693765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2348 %
Double Excitation Contribution (+/-): 0.1618 % / 7.6035 %
||T1||/||T2|| : 3.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.945996 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.177561 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.162578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192078
Printed all double excitations greater than 0.055732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4135 %
Double Excitation Contribution (+/-): 18.9352 % / 76.6513 %
||T1||/||T2|| : 0.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.119227 |
| 7 5 | 1 2 | 46 | | 0.153112 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601162 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.421145 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.572952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.042017
Printed all double excitations greater than 0.195537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7226 %
Double Excitation Contribution (+/-): 30.7162 % / 40.5612 %
||T1||/||T2|| : 0.6348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.525490 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.419663 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.539467 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.442034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.107187
Printed all double excitations greater than 0.168852
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= 0.426196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374911 10.201857
2 0.428183 11.651456
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= 0.428183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374911 10.201853
2 0.428113 11.649548
Converged root to diff. 0.000070 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.904133111542748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4402 %
Double Excitation Contribution (+/-): 0.1625 % / 7.3973 %
||T1||/||T2|| : 3.4968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.947058 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.175212 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.159035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3412 %
Double Excitation Contribution (+/-): 18.7261 % / 76.9327 %
||T1||/||T2|| : 0.2130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.120230 |
| 7 5 | 1 2 | 46 | | 0.149863 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.601066 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.418747 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.576284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.041671
Printed all double excitations greater than 0.195611
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375348 10.213739
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375348 10.213741
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.956898042370426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6239 %
Double Excitation Contribution (+/-): 0.1638 % / 7.2123 %
||T1||/||T2|| : 3.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.948009 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.173007 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.155901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.192483
Printed all double excitations greater than 0.054318
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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= 0.626759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4646492649 12.6437496706
2 0.5222015853 14.2098279729
3 0.5405308627 14.7085929834
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.867596879496702
@@ 4 2 -108.810044559107652
@@ 4 3 -108.791715281675366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0194 %
Double Excitation Contribution : 99.9806 %
||T1||/||T2|| : 0.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009861 |
| 3 2 | 5 1 | 14 | | -0.009861 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488314 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488314 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488314 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.002789
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2042 %
Double Excitation Contribution : 99.7958 %
||T1||/||T2|| : 0.0452
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 | 17 | | 0.022939 |
| 2 3 | 2 1 | 18 | | -0.010215 |
| 3 2 | 1 1 | 10 | | 0.022939 |
| 3 2 | 2 1 | 11 | | -0.010215 |
| 4 1 | 1 3 | 7 | | 0.024714 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.597905 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.229052 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.494870 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.229052 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.494870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.009037
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4059 %
Double Excitation Contribution : 98.5941 %
||T1||/||T2|| : 0.1194
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 | 17 | | -0.076538 |
| 2 3 | 2 1 | 18 | | 0.027875 |
| 3 2 | 1 1 | 10 | | -0.076538 |
| 3 2 | 2 1 | 11 | | 0.027875 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.486407 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.561850 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.561850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.023714
Printed all double excitations greater than 0.198589
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= 0.540531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466982 12.707217
2 0.526059 14.314802
3 0.543195 14.781074
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= 0.543195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466911 12.705302
2 0.525945 14.311700
3 0.543114 14.778883
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.789132166676694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009874 |
| 3 2 | 5 1 | 14 | | -0.009874 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488277 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488277 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488277 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.002793
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2041 %
Double Excitation Contribution : 99.7959 %
||T1||/||T2|| : 0.0452
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 | 17 | | 0.023304 |
| 2 3 | 2 1 | 18 | | -0.010150 |
| 3 2 | 1 1 | 10 | | 0.023304 |
| 3 2 | 2 1 | 11 | | -0.010150 |
| 4 1 | 1 3 | 7 | | 0.024142 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.578608 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.238129 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.501962 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.238129 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.501962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.009036
Printed all double excitations greater than 0.199796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5577 %
Double Excitation Contribution : 98.4423 %
||T1||/||T2|| : 0.1258
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 | 17 | | -0.080815 |
| 2 3 | 2 1 | 18 | | 0.029099 |
| 3 2 | 1 1 | 10 | | -0.080815 |
| 3 2 | 2 1 | 11 | | 0.029099 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.489291 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.564257 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.564257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.024962
Printed all double excitations greater than 0.198436
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= 0.525945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467364 12.717614
2 0.526681 14.331720
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= 0.526681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.467344 12.717090
2 0.526650 14.330885
Converged root to diff. 0.000031 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.805595782991233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009871 |
| 3 2 | 5 1 | 14 | | -0.009871 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488271 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488271 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488271 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.002792
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2031 %
Double Excitation Contribution : 99.7969 %
||T1||/||T2|| : 0.0451
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 | 17 | | 0.023273 |
| 2 3 | 2 1 | 18 | | -0.010116 |
| 3 2 | 1 1 | 10 | | 0.023273 |
| 3 2 | 2 1 | 11 | | -0.010116 |
| 4 1 | 1 3 | 7 | | 0.024038 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.574839 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.240113 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.503185 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.240113 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.503185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.009014
Printed all double excitations greater than 0.199797
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.467344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468864 12.758441
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.468864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468826 12.757397
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.863420416606601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0195 %
Double Excitation Contribution : 99.9805 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009882 |
| 3 2 | 5 1 | 14 | | -0.009882 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.488247 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.488247 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.488247 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.488247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.002795
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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= 0.631336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3963179630 10.7843603602
2 0.4483278266 12.1996207422
3 0.5141647428 13.9911343642
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.935928181426277
@@ 4 2 -108.883918317797054
@@ 4 3 -108.818081401593346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3177 %
Double Excitation Contribution (+/-): 0.0699 % / 99.6124 %
||T1||/||T2|| : 0.0565
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 | 17 | | -0.036784 |
| 3 2 | 1 1 | 10 | | -0.036784 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488945 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480752 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488945 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.011273
Printed all double excitations greater than 0.199682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9778 %
Double Excitation Contribution (+/-): 0.2049 % / 98.8174 %
||T1||/||T2|| : 0.0994
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 | 17 | | 0.066497 |
| 3 2 | 1 1 | 10 | | -0.066497 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.473250 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480904 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.473250 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.480904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.019776
Printed all double excitations greater than 0.199020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6704 %
Double Excitation Contribution (+/-): 0.6773 % / 98.6523 %
||T1||/||T2|| : 0.0822
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 | 17 | | 0.052356 |
| 2 3 | 2 1 | 18 | | -0.023384 |
| 3 2 | 1 1 | 10 | | -0.052356 |
| 3 2 | 2 1 | 11 | | 0.023384 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.205451 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.906593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.016375
Printed all double excitations greater than 0.199329
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= 0.514165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399698 10.876340
2 0.452398 12.310382
3 0.519403 14.133681
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= 0.519403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399552 10.872371
2 0.452225 12.305663
3 0.519180 14.127606
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= 0.519180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399559 10.872541
2 0.452232 12.305864
3 0.519189 14.127864
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.813056663550356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3209 %
Double Excitation Contribution (+/-): 0.0699 % / 99.6092 %
||T1||/||T2|| : 0.0567
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 | 17 | | -0.036990 |
| 3 2 | 1 1 | 10 | | -0.036990 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488968 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480610 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488968 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.011329
Printed all double excitations greater than 0.199679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0104 %
Double Excitation Contribution (+/-): 0.2017 % / 98.7879 %
||T1||/||T2|| : 0.1010
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 | 17 | | 0.067595 |
| 3 2 | 1 1 | 10 | | -0.067595 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.475864 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.479970 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.475864 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.479970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.020104
Printed all double excitations greater than 0.198987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7099 %
Double Excitation Contribution (+/-): 0.6929 % / 98.5972 %
||T1||/||T2|| : 0.0846
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 | 17 | | 0.054065 |
| 2 3 | 2 1 | 18 | | -0.023688 |
| 3 2 | 1 1 | 10 | | -0.054065 |
| 3 2 | 2 1 | 11 | | 0.023688 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.207037 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.907637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.016851
Printed all double excitations greater than 0.199289
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= 0.452232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401384 10.922219
2 0.454396 12.364744
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= 0.454396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401326 10.920644
2 0.454329 12.362920
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.877917186954946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3226 %
Double Excitation Contribution (+/-): 0.0699 % / 99.6075 %
||T1||/||T2|| : 0.0569
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 | 17 | | -0.037099 |
| 3 2 | 1 1 | 10 | | -0.037099 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488992 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480529 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488992 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.011360
Printed all double excitations greater than 0.199677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0279 %
Double Excitation Contribution (+/-): 0.2001 % / 98.7720 %
||T1||/||T2|| : 0.1019
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 | 17 | | 0.068175 |
| 3 2 | 1 1 | 10 | | -0.068175 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.477182 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.479451 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.477182 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.479451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.020277
Printed all double excitations greater than 0.198969
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402722 10.958616
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402686 10.957632
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.929560563722049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3243 %
Double Excitation Contribution (+/-): 0.0699 % / 99.6058 %
||T1||/||T2|| : 0.0570
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 | 17 | | -0.037202 |
| 3 2 | 1 1 | 10 | | -0.037202 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489023 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.480452 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489023 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.480452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.011389
Printed all double excitations greater than 0.199675
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.635277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2488776865 6.7723063475
2 0.3896317206 10.6024184504
3 0.6161749541 16.7669734163
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.083368457958400
@@ 5 2 -108.942614423787376
@@ 5 3 -108.716071190325550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8474 %
Double Excitation Contribution : 4.1526 %
||T1||/||T2|| : 4.8043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687242 |
| 7 3 | 1 1 | 51 | | 0.687242 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.062299 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.058583 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062299 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195803
Printed all double excitations greater than 0.040756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3823 %
Double Excitation Contribution : 3.6177 %
||T1||/||T2|| : 5.1616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.231802 |
| 5 1 | 2 3 | 30 | | 0.265647 |
| 6 2 | 1 1 | 43 | | 0.634558 |
| 7 3 | 1 1 | 51 | | 0.634558 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057903 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9920 %
Double Excitation Contribution : 8.0080 %
||T1||/||T2|| : 3.3893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.911388 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.061666 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.060143 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.072945 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.093725 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.093725 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067986 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.060794 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.067986 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.060794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.191825
Printed all double excitations greater than 0.056597
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249231 6.781928
2 0.390649 10.630108
3 0.616361 16.772043
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.616361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249228 6.781839
2 0.390640 10.629864
3 0.616360 16.771999
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.715886485193778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8481 %
Double Excitation Contribution : 4.1519 %
||T1||/||T2|| : 4.8048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687232 |
| 7 3 | 1 1 | 51 | | 0.687232 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.062198 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.058522 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.062198 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.058522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195804
Printed all double excitations greater than 0.040752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3777 %
Double Excitation Contribution : 3.6223 %
||T1||/||T2|| : 5.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.233184 |
| 5 1 | 2 3 | 30 | | 0.266442 |
| 6 2 | 1 1 | 43 | | 0.634077 |
| 7 3 | 1 1 | 51 | | 0.634077 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057875 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0101 %
Double Excitation Contribution : 7.9899 %
||T1||/||T2|| : 3.3935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.911272 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.061602 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.060111 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.072910 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.093584 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.093584 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.067794 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.060718 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.067794 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.060718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.191844
Printed all double excitations greater than 0.056533
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252865 6.880815
2 0.400606 10.901036
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252723 6.876938
2 0.400232 10.890862
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252728 6.877078
2 0.400245 10.891213
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.932001424657031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8606 %
Double Excitation Contribution : 4.1394 %
||T1||/||T2|| : 4.8123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687150 |
| 7 3 | 1 1 | 51 | | 0.687150 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060953 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.057986 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060953 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195817
Printed all double excitations greater than 0.040691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3330 %
Double Excitation Contribution : 3.6670 %
||T1||/||T2|| : 5.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.246819 |
| 5 1 | 2 3 | 30 | | 0.274156 |
| 6 2 | 1 1 | 43 | | 0.629255 |
| 7 3 | 1 1 | 51 | | 0.629255 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057520 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.196299
Printed all double excitations greater than 0.038299
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254702 6.930781
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254678 6.930140
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.077568183592561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8691 %
Double Excitation Contribution : 4.1309 %
||T1||/||T2|| : 4.8174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.687113 |
| 7 3 | 1 1 | 51 | | 0.687113 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040750 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040750 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060269 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.057655 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060269 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.057655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040649
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.541513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1455389383 3.9603159668
2 0.1927290395 5.2444239426
3 0.5343988784 14.5417332009
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.186707206144533
@@ 5 2 -109.139517104902467
@@ 5 3 -108.797847266038431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1628 % / 0.4845 %
||T1||/||T2|| : 12.3883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.693406 |
| 7 3 | 1 1 | 51 | | 0.693406 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004304 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006178 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006107 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003316 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006178 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006107 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003316 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004304 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003221 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003221 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008732 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003443 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004309 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005248 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003289 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004248 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011068 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004640 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004483 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005203 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004309 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003289 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004640 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004248 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004483 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005203 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003639 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005254 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008732 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009500 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004493 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003297 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009635 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003443 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003341 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011068 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005248 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004012 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003307 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004012 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003307 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004017 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011991 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003245 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003686 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004011 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011991 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004011 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006506 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003825 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005153 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003687 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003584 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004145 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003519 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003607 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006555 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003526 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005055 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006506 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003434 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004102 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003826 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006592 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003272 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003292 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014287 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004619 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004423 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006366 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004723 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012395 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003272 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008217 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003292 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003821 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004719 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012395 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011991 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004011 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004017 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011991 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003245 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003686 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004011 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003825 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005153 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003687 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003584 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004145 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003519 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003607 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006555 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006506 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003526 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005055 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006506 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003434 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003272 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012395 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004102 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003826 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006592 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003272 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008217 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012395 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003292 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003292 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014287 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004619 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004423 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006366 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004723 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003821 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004719 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005254 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009635 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003341 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009500 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004493 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003639 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.1074 % / 0.5773 %
||T1||/||T2|| : 12.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.696119 |
| 7 3 | 1 1 | 51 | | -0.696119 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003934 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006038 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005941 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006038 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005941 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003934 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003394 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003394 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009720 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013344 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004374 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004675 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012814 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005380 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005022 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010322 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004491 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004376 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005241 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004247 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003923 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004675 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004491 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004376 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005241 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004247 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006194 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009720 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012814 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005380 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003923 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004615 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013344 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004374 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010322 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005022 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003580 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003580 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003937 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012122 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003681 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004073 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003779 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003510 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004539 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003786 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003791 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004045 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003595 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003580 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006336 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003828 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004851 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006044 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003436 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004024 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006290 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003979 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004950 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005115 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014517 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004590 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004566 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006599 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004860 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012206 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003450 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003552 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004668 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003779 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003937 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012122 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003681 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004073 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003510 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004539 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003786 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003791 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004045 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003595 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003580 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006336 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003828 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004851 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006044 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003436 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003450 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004024 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005115 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006290 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004950 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003979 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012206 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014517 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004590 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004566 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006599 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004860 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003552 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004668 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005433 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006721 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003359 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006805 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004878 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005083 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007412 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003608 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005433 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006721 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003359 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006194 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006805 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004615 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003608 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004878 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005083 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5096 %
Double Excitation Contribution (+/-): 0.3084 % / 2.1819 %
||T1||/||T2|| : 6.2574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.888551 |
| 5 1 | 2 3 | 30 | | -0.372743 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044733 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044733 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.056987 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.056987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031562
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145579 3.961416
2 0.192811 5.246647
3 0.534412 14.542092
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.797834087270246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1628 % / 0.4845 %
||T1||/||T2|| : 12.3883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.693406 |
| 7 3 | 1 1 | 51 | | 0.693406 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004304 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006178 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006107 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003316 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006178 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006107 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003316 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004304 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003221 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003221 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008732 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003443 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004309 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005248 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003289 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004248 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011068 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004640 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004483 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005203 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004309 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003289 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004640 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004248 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004483 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005203 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003639 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005254 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008732 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009500 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004493 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003297 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009635 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003443 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003341 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011068 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005248 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004012 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003307 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004012 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003307 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004017 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011991 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003245 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003686 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004011 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011991 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004011 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006506 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003825 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005153 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003687 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003584 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004145 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003519 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003607 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006555 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003526 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005055 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006506 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003434 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004102 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003826 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006592 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003272 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003292 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014287 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004619 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004423 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006366 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004723 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012395 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003272 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008217 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003292 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003821 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004719 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012395 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011991 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004011 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004017 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011991 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003245 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003686 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004011 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003825 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005153 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003687 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003584 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004145 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003519 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003607 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006555 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006506 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003526 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005055 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006506 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003434 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003272 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012395 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004102 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003826 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006592 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003272 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008217 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012395 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003292 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003292 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014287 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004619 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004423 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006366 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004723 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003821 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004719 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005254 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009635 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003341 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009500 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004493 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003639 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3153 %
Double Excitation Contribution (+/-): 0.1074 % / 0.5773 %
||T1||/||T2|| : 12.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.696119 |
| 7 3 | 1 1 | 51 | | -0.696119 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003934 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006038 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005941 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006038 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005941 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003934 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003394 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003394 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.009720 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013344 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004374 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004675 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012814 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005380 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005022 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010322 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004491 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004376 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005241 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004247 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003923 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004675 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004491 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004376 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005241 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004247 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006194 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009720 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012814 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005380 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003923 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004615 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013344 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004374 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010322 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005022 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003580 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003580 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003937 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012122 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003681 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004073 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003779 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003510 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004539 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003786 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003791 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004045 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003595 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003580 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006336 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003828 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004851 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006044 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003436 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004024 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006290 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003979 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004950 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005115 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014517 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004590 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004566 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006599 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004860 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012206 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003450 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004170 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003552 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004668 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003779 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003937 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012122 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003681 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004073 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003510 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004539 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003786 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003791 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004045 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003595 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003580 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006336 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003828 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004851 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006044 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003436 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003450 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004170 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004024 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005115 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006290 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004950 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003979 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012206 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014517 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004590 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004566 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006599 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004860 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003552 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004668 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005433 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006721 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003359 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006805 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004878 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005083 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007412 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003608 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005433 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006721 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003359 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006194 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006805 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004615 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003608 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004878 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005083 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5096 %
Double Excitation Contribution (+/-): 0.3084 % / 2.1819 %
||T1||/||T2|| : 6.2574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.888551 |
| 5 1 | 2 3 | 30 | | -0.372743 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.044733 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.044733 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.056987 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.056987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197494
Printed all double excitations greater than 0.031562
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147430 4.011784
2 0.196253 5.340328
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147416 4.011400
2 0.196226 5.339578
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.136020269054256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3585 %
Double Excitation Contribution (+/-): 0.1621 % / 0.4794 %
||T1||/||T2|| : 12.4455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.693231 |
| 7 3 | 1 1 | 51 | | 0.693231 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004337 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006196 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006117 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003325 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006196 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006117 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003325 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004337 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003230 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003230 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008575 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003386 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004201 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005226 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003276 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004112 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010930 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004599 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004439 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005158 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004201 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003276 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004599 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004112 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004439 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005158 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003606 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005368 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008575 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009382 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004454 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003280 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009714 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003386 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003394 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010930 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005226 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004040 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003331 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004040 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003331 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003982 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011941 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003234 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003676 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004005 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011941 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004005 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006480 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003823 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005105 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003646 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003571 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004144 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003517 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003599 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006544 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003505 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004993 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006480 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003438 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004110 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003840 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006596 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003271 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003290 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014094 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004574 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004264 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006257 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004673 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012350 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003271 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008190 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003290 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003828 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004713 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012350 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011941 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004005 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003982 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011941 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003234 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003676 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004005 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003823 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005105 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003646 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003571 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004144 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003517 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003599 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006544 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006480 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003505 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004993 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006480 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003438 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003271 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012350 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004110 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003840 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006596 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003271 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008190 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012350 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003290 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003290 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014094 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004574 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004264 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006257 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004673 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003828 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004713 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005368 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009714 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003394 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009382 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004454 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003606 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3173 %
Double Excitation Contribution (+/-): 0.1058 % / 0.5768 %
||T1||/||T2|| : 12.0616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695949 |
| 7 3 | 1 1 | 51 | | -0.695949 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003966 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006066 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005969 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.006066 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.005969 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003966 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003409 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003409 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010136 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013682 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004544 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004556 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012738 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005353 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004990 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010178 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004451 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004338 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005195 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.004216 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003903 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.004556 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004451 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004338 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005195 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.004216 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005985 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010136 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012738 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005353 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003903 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004527 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013682 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004544 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.010178 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004990 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003608 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003608 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003912 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012070 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003676 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004069 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.003778 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003509 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004511 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003746 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003782 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004048 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003596 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003574 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006330 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003812 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004809 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006014 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003445 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004044 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006309 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003970 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004951 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.005109 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014369 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004557 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004357 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006501 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004823 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012151 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003455 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004165 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003560 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004660 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.003778 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003912 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012070 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003676 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004069 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003509 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004511 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003746 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003782 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004048 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003596 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003574 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.006330 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003812 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004809 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.006014 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | 0.003445 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003455 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004165 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004044 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.005109 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.006309 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004951 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003970 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012151 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.014369 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004557 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.004357 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.006501 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.004823 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.003560 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004660 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005416 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006697 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003341 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.006734 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004872 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005063 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007383 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003571 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005416 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006697 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003341 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005985 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.006734 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004527 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003571 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004872 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005063 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003305
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147645 4.017620
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147644 4.017596
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.184602204790508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3594 %
Double Excitation Contribution (+/-): 0.1619 % / 0.4787 %
||T1||/||T2|| : 12.4536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.693217 |
| 7 3 | 1 1 | 51 | | 0.693217 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004338 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006193 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.006118 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003325 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006193 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.006118 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003325 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004338 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003230 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003230 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008555 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003381 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.004193 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005221 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003275 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004098 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010911 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004594 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004433 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.005151 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.004193 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003275 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004594 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004098 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004433 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005151 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003600 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005373 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008555 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009363 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004447 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003276 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009722 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003381 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003400 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010911 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005221 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004041 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003334 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004041 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003334 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003978 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011934 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003233 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003675 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004005 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011934 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004005 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006477 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.003822 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005099 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003643 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003569 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004143 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003515 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003598 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006541 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003502 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004986 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006477 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003440 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004109 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003838 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.006597 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003271 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003290 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.014075 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004569 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.004252 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.006247 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.004668 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012345 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003271 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008183 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003290 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003828 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004712 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012345 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011934 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004005 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003978 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011934 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.003233 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | -0.003675 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004005 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.003822 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005099 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003643 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003569 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004143 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003515 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003598 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006541 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006477 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003502 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004986 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006477 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003440 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003271 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012345 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.004109 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003838 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.006597 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003271 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008183 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012345 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003290 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003290 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.014075 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004569 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.004252 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.006247 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.004668 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003828 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004712 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005373 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009722 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003400 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009363 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004447 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003600 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003202
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.736638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2473356858 6.7303463752
2 0.5775015250 15.7146158793
3 0.6615087185 18.0005678964
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.084910458613052
@@ 6 2 -108.754744619391431
@@ 6 3 -108.670737425949625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7100 %
Double Excitation Contribution : 7.2900 %
||T1||/||T2|| : 3.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.953168 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065934 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.159248 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097967 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.054000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2970 %
Double Excitation Contribution : 8.7030 %
||T1||/||T2|| : 3.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.881633 |
| 5 2 | 2 1 | 26 | | -0.284067 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.174250 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.080249 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.065031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.191099
Printed all double excitations greater than 0.059002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3842 %
Double Excitation Contribution : 67.6158 %
||T1||/||T2|| : 0.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.220931 |
| 6 1 | 1 2 | 9 | | -0.488912 |
| 6 1 | 1 3 | 17 | | 0.122537 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.590065 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.211869 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.465515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.113814
Printed all double excitations greater than 0.164458
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.661509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247977 6.747805
2 0.578716 15.747653
3 0.664473 18.081228
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.664473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247954 6.747168
2 0.578669 15.746386
3 0.664362 18.078201
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.664362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247955 6.747192
2 0.578671 15.746431
3 0.664366 18.078321
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.667880050640562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7580 %
Double Excitation Contribution : 7.2420 %
||T1||/||T2|| : 3.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.953401 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065716 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158662 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097557 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4800 %
Double Excitation Contribution : 8.5200 %
||T1||/||T2|| : 3.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.882650 |
| 5 2 | 2 1 | 26 | | -0.284646 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.170605 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058614 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.080009 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7058 %
Double Excitation Contribution : 67.2942 %
||T1||/||T2|| : 0.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.216829 |
| 6 1 | 1 2 | 9 | | -0.493761 |
| 6 1 | 1 3 | 17 | | 0.122926 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.588481 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.210397 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.464520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.114378
Printed all double excitations greater than 0.164066
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248637 6.765761
2 0.579937 15.780883
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248628 6.765513
2 0.579920 15.780413
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.752326624322365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8105 %
Double Excitation Contribution : 7.1895 %
||T1||/||T2|| : 3.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.953656 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065483 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.158004 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.097102 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.062775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192676
Printed all double excitations greater than 0.053626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6665 %
Double Excitation Contribution : 8.3335 %
||T1||/||T2|| : 3.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.883690 |
| 5 2 | 2 1 | 26 | | -0.285248 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166846 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.058431 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.079690 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.191485
Printed all double excitations greater than 0.057736
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250875 6.826667
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250863 6.826332
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.081383066460916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9831 %
Double Excitation Contribution : 7.0169 %
||T1||/||T2|| : 3.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.954496 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064713 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.155848 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.095561 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192855
Printed all double excitations greater than 0.052979
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.720868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2033308858 5.5329148550
2 0.5381108679 14.6427415753
3 0.6205319590 16.8855335510
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.128915258625952
@@ 6 2 -108.794135276467287
@@ 6 3 -108.711714185412390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4368 %
Double Excitation Contribution (+/-): 0.2796 % / 1.2837 %
||T1||/||T2|| : 7.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980409 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026414 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032503 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.058065 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.029096 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3060 %
Double Excitation Contribution (+/-): 0.1851 % / 1.5089 %
||T1||/||T2|| : 7.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.883402 |
| 5 2 | 2 1 | 26 | | -0.366479 |
| 5 2 | 3 1 | 27 | | 0.218171 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.064474 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.046770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1040 %
Double Excitation Contribution (+/-): 15.3219 % / 70.5742 %
||T1||/||T2|| : 0.4052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.132475 |
| 5 2 | 1 1 | 25 | | -0.081302 |
| 6 1 | 1 2 | 9 | | 0.317948 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.525864 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.375435 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.599261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.075111
Printed all double excitations greater than 0.185360
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204200 5.556576
2 0.539468 14.679678
3 0.624939 17.005452
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204172 5.555800
2 0.539420 14.678359
3 0.624756 17.000471
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204173 5.555832
2 0.539422 14.678414
3 0.624763 17.000665
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.707483191322339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4471 %
Double Excitation Contribution (+/-): 0.2775 % / 1.2754 %
||T1||/||T2|| : 7.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980418 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026338 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032563 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057791 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028968 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3465 %
Double Excitation Contribution (+/-): 0.1831 % / 1.4705 %
||T1||/||T2|| : 7.7122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.883092 |
| 5 2 | 2 1 | 26 | | -0.367247 |
| 5 2 | 3 1 | 27 | | 0.218680 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.062641 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.046081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6547 %
Double Excitation Contribution (+/-): 14.9764 % / 70.3688 %
||T1||/||T2|| : 0.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.133961 |
| 6 1 | 1 2 | 9 | | 0.328010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.522213 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.370997 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.601052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.076563
Printed all double excitations greater than 0.184765
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204840 5.573985
2 0.540466 14.706829
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204834 5.573821
2 0.540456 14.706548
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.791790437355957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4547 %
Double Excitation Contribution (+/-): 0.2758 % / 1.2695 %
||T1||/||T2|| : 7.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980427 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026279 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032607 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.057607 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028850 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3770 %
Double Excitation Contribution (+/-): 0.1815 % / 1.4415 %
||T1||/||T2|| : 7.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.882891 |
| 5 2 | 2 1 | 26 | | -0.367746 |
| 5 2 | 3 1 | 27 | | 0.219041 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.061267 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.045475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025480
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207047 5.634046
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207038 5.633796
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.125207951380673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4844 %
Double Excitation Contribution (+/-): 0.2700 % / 1.2456 %
||T1||/||T2|| : 8.0611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980468 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026099 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.032655 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.056776 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.028446 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.025078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024622
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.736638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2473356858 6.7303463752
2 0.5775015250 15.7146158793
3 0.6615087185 18.0005678964
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.084910458613052
@@ 7 2 -108.754744619391431
@@ 7 3 -108.670737425949625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7100 %
Double Excitation Contribution : 7.2900 %
||T1||/||T2|| : 3.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.953168 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065934 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097967 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.159248 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.054000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2970 %
Double Excitation Contribution : 8.7030 %
||T1||/||T2|| : 3.2389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.881633 |
| 5 3 | 2 1 | 29 | | -0.284067 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.174250 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.065031 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.080249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.191099
Printed all double excitations greater than 0.059002
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3842 %
Double Excitation Contribution : 67.6158 %
||T1||/||T2|| : 0.6921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.220931 |
| 7 1 | 1 2 | 9 | | -0.488912 |
| 7 1 | 1 3 | 17 | | 0.122537 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.211869 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.590065 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.465515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.113814
Printed all double excitations greater than 0.164458
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.661509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247977 6.747805
2 0.578716 15.747653
3 0.664473 18.081228
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.664473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247954 6.747168
2 0.578669 15.746386
3 0.664362 18.078201
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.664362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247955 6.747192
2 0.578671 15.746431
3 0.664366 18.078321
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.667880050640562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7580 %
Double Excitation Contribution : 7.2420 %
||T1||/||T2|| : 3.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.953401 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065716 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097557 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158662 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4800 %
Double Excitation Contribution : 8.5200 %
||T1||/||T2|| : 3.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.882650 |
| 5 3 | 2 1 | 29 | | -0.284646 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.170605 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058614 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063072 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.080009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7058 %
Double Excitation Contribution : 67.2942 %
||T1||/||T2|| : 0.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.216829 |
| 7 1 | 1 2 | 9 | | -0.493761 |
| 7 1 | 1 3 | 17 | | 0.122926 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.210397 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.588481 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.464520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.114378
Printed all double excitations greater than 0.164066
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248637 6.765761
2 0.579937 15.780883
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248628 6.765513
2 0.579920 15.780413
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.752326624322365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8105 %
Double Excitation Contribution : 7.1895 %
||T1||/||T2|| : 3.5929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.953656 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.065483 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.097102 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.158004 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.062775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.192676
Printed all double excitations greater than 0.053626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6665 %
Double Excitation Contribution : 8.3335 %
||T1||/||T2|| : 3.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.883690 |
| 5 3 | 2 1 | 29 | | -0.285248 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166846 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.058431 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061072 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.079690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.191485
Printed all double excitations greater than 0.057736
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250875 6.826667
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250863 6.826332
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.081383066460916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9831 %
Double Excitation Contribution : 7.0169 %
||T1||/||T2|| : 3.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.954496 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.064713 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.095561 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.155848 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192855
Printed all double excitations greater than 0.052979
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.720868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2033308858 5.5329148550
2 0.5381108679 14.6427415753
3 0.6205319590 16.8855335510
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.128915258625966
@@ 7 2 -108.794135276467273
@@ 7 3 -108.711714185412390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4368 %
Double Excitation Contribution (+/-): 0.2796 % / 1.2837 %
||T1||/||T2|| : 7.9353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980409 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026414 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.029096 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.058065 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032503 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3060 %
Double Excitation Contribution (+/-): 0.1851 % / 1.5089 %
||T1||/||T2|| : 7.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.883402 |
| 5 3 | 2 1 | 29 | | -0.366479 |
| 5 3 | 3 1 | 30 | | 0.218171 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.064474 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.046770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1040 %
Double Excitation Contribution (+/-): 15.3219 % / 70.5742 %
||T1||/||T2|| : 0.4052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.132475 |
| 5 3 | 1 1 | 28 | | -0.081302 |
| 7 1 | 1 2 | 9 | | 0.317948 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.375435 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.525864 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.599261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.075111
Printed all double excitations greater than 0.185360
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204200 5.556576
2 0.539468 14.679678
3 0.624939 17.005452
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204172 5.555800
2 0.539420 14.678359
3 0.624756 17.000471
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.624756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204173 5.555832
2 0.539422 14.678414
3 0.624763 17.000665
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.707483191322339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4471 %
Double Excitation Contribution (+/-): 0.2775 % / 1.2754 %
||T1||/||T2|| : 7.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980418 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026338 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028968 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057791 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032563 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3465 %
Double Excitation Contribution (+/-): 0.1831 % / 1.4705 %
||T1||/||T2|| : 7.7122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.883092 |
| 5 3 | 2 1 | 29 | | -0.367247 |
| 5 3 | 3 1 | 30 | | 0.218680 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.062641 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.046081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6547 %
Double Excitation Contribution (+/-): 14.9764 % / 70.3688 %
||T1||/||T2|| : 0.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.133961 |
| 7 1 | 1 2 | 9 | | 0.328010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.370997 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.522213 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.601052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.076563
Printed all double excitations greater than 0.184765
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204840 5.573985
2 0.540466 14.706829
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204834 5.573821
2 0.540456 14.706548
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.791790437355957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4547 %
Double Excitation Contribution (+/-): 0.2758 % / 1.2695 %
||T1||/||T2|| : 7.9820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980427 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026279 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028850 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.057607 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032607 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3770 %
Double Excitation Contribution (+/-): 0.1815 % / 1.4415 %
||T1||/||T2|| : 7.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.882891 |
| 5 3 | 2 1 | 29 | | -0.367746 |
| 5 3 | 3 1 | 30 | | 0.219041 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.061267 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.045475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025480
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207047 5.634046
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207038 5.633796
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.125207951380673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4844 %
Double Excitation Contribution (+/-): 0.2700 % / 1.2456 %
||T1||/||T2|| : 8.0611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980468 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.026099 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.028446 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.056776 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.032655 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.025078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024622
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.874385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2253165644 6.1311756029
2 0.2436336554 6.6296090037
3 0.8452950216 23.0016476022
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.106929580009549
@@ 8 2 -109.088612489012377
@@ 8 3 -108.486951122863260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4011 %
Double Excitation Contribution : 2.5989 %
||T1||/||T2|| : 6.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.691847 |
| 7 2 | 1 1 | 10 | | 0.691846 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007001 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007001 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010659 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010949 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010659 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010949 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012882 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013120 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006809 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023474 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014590 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009436 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019023 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021663 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007813 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009436 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014731 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014510 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013120 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006809 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019023 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021663 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007813 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009436 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023473 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014590 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009436 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014731 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012882 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014510 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023575 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007899 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023575 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007899 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007202 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008594 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007809 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008316 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006908 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007365 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012457 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012343 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012343 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010168 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010168 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006672 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009881 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009881 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006583 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024657 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006672 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006583 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.006956 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009783 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024657 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023575 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007899 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023575 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007899 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012343 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007202 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008594 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007809 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008316 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006908 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007365 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012457 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012343 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006672 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009881 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006672 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010168 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010168 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009881 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024657 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024657 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006583 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006583 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.006956 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009783 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013120 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010360 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009436 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010437 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006809 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017318 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006557 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009976 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008183 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009829 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014731 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018945 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017433 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009436 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008921 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006809 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010360 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013120 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009436 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017433 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009436 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009976 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018945 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017318 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008183 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009829 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014731 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006557 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008921 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.006448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8338 %
Double Excitation Contribution : 4.1662 %
||T1||/||T2|| : 4.7961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.687377 |
| 7 2 | 1 1 | 10 | | 0.687377 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064182 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.059310 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064182 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.059310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195789
Printed all double excitations greater than 0.040823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.4910 %
Double Excitation Contribution : 58.5090 %
||T1||/||T2|| : 0.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.452968 |
| 7 2 | 2 1 | 11 | | 0.452963 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.433227 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.159007 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.433258 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.159005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.128827
Printed all double excitations greater than 0.152982
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226048 6.151066
2 0.244369 6.649606
3 0.846712 23.040205
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.846712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226014 6.150165
2 0.244334 6.648680
3 0.813044 22.124066
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226819 6.172063
2 0.245149 6.670830
3 0.814883 22.174103
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.814883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226778 6.170949
2 0.245107 6.669704
3 0.814785 22.171436
Converged root to diff. 0.000098 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.517460834945894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3903 %
Double Excitation Contribution : 2.6097 %
||T1||/||T2|| : 6.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.691753 |
| 7 2 | 1 1 | 10 | | 0.691752 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007019 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007019 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010687 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.010976 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010687 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.010976 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012893 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013115 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006805 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.023742 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014827 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009425 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019233 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.021865 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007900 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009425 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014724 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014533 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013115 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006805 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019233 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.021865 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007900 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009425 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.023742 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014827 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009425 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014724 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012893 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014533 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006465 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006465 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023567 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007899 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023567 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007899 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007205 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008585 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007787 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008320 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006907 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007367 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012458 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012341 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012341 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010177 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010177 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006674 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009897 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009897 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006583 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024650 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006674 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006583 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.006969 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009783 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024650 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023567 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007899 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023567 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007899 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012341 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007205 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008585 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007787 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008320 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006907 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007367 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012458 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012341 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006674 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009897 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006674 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010177 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010177 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009897 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024650 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024650 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006583 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006583 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.006969 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009783 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013115 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010609 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009425 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010414 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006805 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017294 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006548 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009967 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.008059 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009730 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014724 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018934 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017647 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009425 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008902 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006805 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010609 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013115 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009425 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017647 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009425 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009967 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018934 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017294 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.008059 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009730 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014724 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006548 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008902 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197373
Printed all double excitations greater than 0.006462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8371 %
Double Excitation Contribution : 4.1629 %
||T1||/||T2|| : 4.7981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.687336 |
| 7 2 | 1 1 | 10 | | 0.687336 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.063648 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.059100 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.063648 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.059100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6633 %
Double Excitation Contribution : 99.3367 %
||T1||/||T2|| : 0.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | -0.056505 |
| 7 2 | 2 1 | 11 | | 0.056499 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.662413 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.662404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.016288
Printed all double excitations greater than 0.199336
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236263 6.429051
2 0.254797 6.933382
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236147 6.425876
2 0.254676 6.930085
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236148 6.425915
2 0.254677 6.930124
Converged root to diff. -0.000001 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.077568757490255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3315 %
Double Excitation Contribution : 2.6685 %
||T1||/||T2|| : 6.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.691198 |
| 7 2 | 1 1 | 10 | | 0.691198 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007146 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007146 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010859 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011142 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010859 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011142 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012932 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013066 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006759 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025249 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016104 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006619 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009367 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.020383 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022927 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008385 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009367 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014659 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014664 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013066 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006759 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.020383 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022927 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008385 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009367 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025249 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016104 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006619 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009367 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014659 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012932 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014664 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006601 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006601 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023483 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007895 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023483 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007895 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007224 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008492 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007615 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008325 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006900 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007371 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012447 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012294 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012294 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010209 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010209 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006681 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009972 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009972 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006587 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024567 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006681 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006587 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007014 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009774 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024567 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023483 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007895 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023483 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007895 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012294 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007224 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008492 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007615 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008325 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006900 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007371 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012447 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012294 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006681 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009972 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006681 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010209 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010209 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009972 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024567 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024567 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006587 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006587 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007014 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009774 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013066 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.008288 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011995 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009367 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010249 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006759 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017098 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009895 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.007248 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009079 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014659 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018830 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018819 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009367 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008755 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006759 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.008288 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011995 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013066 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009367 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018819 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009367 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009895 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018830 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017098 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.007248 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009079 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014659 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008755 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.006534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8689 %
Double Excitation Contribution : 4.1311 %
||T1||/||T2|| : 4.8173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.687111 |
| 7 2 | 1 1 | 10 | | 0.687111 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060268 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.057664 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060268 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.057664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195825
Printed all double excitations greater than 0.040650
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236368 6.431913
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236366 6.431845
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.095880193939976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3305 %
Double Excitation Contribution : 2.6695 %
||T1||/||T2|| : 6.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.691190 |
| 7 2 | 1 1 | 10 | | 0.691190 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.007149 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.007149 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.010863 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.011150 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.010863 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.011150 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.012930 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013065 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.006759 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.025271 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016132 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006630 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009366 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.020399 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.022952 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008395 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009366 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014658 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014662 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013065 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.006759 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.020399 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.022952 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008395 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009366 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.025271 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016132 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006630 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009366 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014658 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.012930 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014662 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006606 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006606 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023481 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007894 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023481 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007894 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | 0.007226 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008490 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007613 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008325 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.006899 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007371 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.012446 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.012293 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.012293 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.010208 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.010208 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006681 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.009971 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.009971 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.006587 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.024565 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006681 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.006587 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.007016 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.009773 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.024565 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023481 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007894 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023481 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007894 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.012293 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | -0.007226 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008490 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007613 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008325 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.006899 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007371 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.012446 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.012293 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006681 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.009971 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006681 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.010208 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.010208 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.009971 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.024565 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.024565 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.006587 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.006587 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.007016 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.009773 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013065 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.008320 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.012022 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009366 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010245 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.006759 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017090 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.009893 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.007235 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.009069 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014658 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018822 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018842 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009366 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008753 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.006759 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.008320 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.012022 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013065 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009366 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018842 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009366 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.009893 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018822 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017090 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.007235 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.009069 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014658 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008753 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.006535
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.778870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1893875926 5.1534985482
2 0.2187709232 5.9530596444
3 0.6649313217 18.0937016669
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.142858551766381
@@ 8 2 -109.113475221245352
@@ 8 3 -108.667314822757547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3146 %
Double Excitation Contribution (+/-): 0.1088 % / 0.5767 %
||T1||/||T2|| : 12.0371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696280 |
| 7 2 | 1 1 | 10 | | 0.696280 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003905 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003381 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003905 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003381 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006008 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005912 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006008 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005912 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007254 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006710 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006497 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013010 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008953 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003594 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003869 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006386 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013010 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004694 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008953 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003594 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006710 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006497 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007254 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003869 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003554 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003554 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012159 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004076 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003957 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003777 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003683 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003510 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004557 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003820 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003797 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004043 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003593 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003583 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006339 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006066 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003844 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004884 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003426 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004001 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005114 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014633 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004614 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006267 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003444 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004173 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004944 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004758 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006675 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004886 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005097 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003985 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003544 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004671 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012245 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003957 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003777 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003683 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012159 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004076 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006066 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003510 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004557 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003820 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003797 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004043 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003593 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003583 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006339 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003844 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004884 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003426 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004001 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006267 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004944 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003444 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005114 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003985 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004173 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005097 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012245 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014633 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004614 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004758 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006675 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004886 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003544 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004671 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005446 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006738 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004864 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004884 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004409 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005278 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003375 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003374 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005363 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005046 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004292 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004784 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007432 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009251 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005641 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004525 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003375 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003374 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006386 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004694 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004864 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005446 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006738 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004884 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004292 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005641 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005046 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009251 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005363 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004784 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007432 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004525 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004409 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7971 %
Double Excitation Contribution (+/-): 0.1315 % / 1.0714 %
||T1||/||T2|| : 9.0626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696388 |
| 7 2 | 1 1 | 10 | | -0.696388 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.032782 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.030063 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.032782 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.030063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9047 %
Double Excitation Contribution (+/-): 0.6376 % / 97.4577 %
||T1||/||T2|| : 0.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.059567 |
| 8 1 | 1 3 | 7 | | -0.118308 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681773 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.027602
Printed all double excitations greater than 0.198086
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.664931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191120 5.200632
2 0.220824 6.008923
3 0.669341 18.213707
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191060 5.199014
2 0.220757 6.007095
3 0.669177 18.209243
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.669177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191062 5.199075
2 0.220759 6.007164
3 0.669183 18.209404
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.663062834252244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3149 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5771 %
||T1||/||T2|| : 12.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696197 |
| 7 2 | 1 1 | 10 | | 0.696197 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003918 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003386 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003918 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003386 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006024 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005926 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006024 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005926 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007242 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006815 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006604 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013068 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009034 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003628 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003875 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006293 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013068 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004651 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009034 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003628 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006815 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006604 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007242 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003875 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003568 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003568 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012138 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004075 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003947 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003779 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003682 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003510 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004549 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003804 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003794 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004044 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003595 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003581 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006338 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006054 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003835 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004868 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003431 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004014 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005115 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014572 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004601 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006277 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003447 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004171 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004947 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004662 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006635 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004873 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005089 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003982 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003551 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004669 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012224 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003947 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003779 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003682 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012138 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004075 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006054 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003510 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004549 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003804 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003794 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004044 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003595 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003581 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006338 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003835 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004868 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003431 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004014 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006277 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004947 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003447 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005115 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003982 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004171 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005089 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012224 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014572 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004601 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004662 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006635 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004873 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003551 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004669 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005440 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006729 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004970 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004881 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004395 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005259 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003331 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003366 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005343 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005032 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004138 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004731 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007422 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009218 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005747 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004511 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003331 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003366 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006293 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004651 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004970 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005440 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006729 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004881 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004138 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005747 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005032 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009218 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005343 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004731 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007422 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004511 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004395 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8056 %
Double Excitation Contribution (+/-): 0.1309 % / 1.0635 %
||T1||/||T2|| : 9.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696338 |
| 7 2 | 1 1 | 10 | | -0.696338 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.032268 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029863 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.032268 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9403 %
Double Excitation Contribution (+/-): 0.6323 % / 97.4274 %
||T1||/||T2|| : 0.1407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.060491 |
| 8 1 | 1 3 | 7 | | -0.119269 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.681579 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.681579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.027859
Printed all double excitations greater than 0.198050
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196014 5.333803
2 0.226704 6.168936
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195965 5.332470
2 0.226648 6.167408
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.105598046002768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3171 %
Double Excitation Contribution (+/-): 0.1060 % / 0.5769 %
||T1||/||T2|| : 12.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.695961 |
| 7 2 | 1 1 | 10 | | 0.695961 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003963 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003407 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003963 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003407 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006065 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005967 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006065 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005967 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007205 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007087 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006861 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013208 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009224 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003708 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003893 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006001 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013208 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004533 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009224 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003708 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007087 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006861 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007205 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003893 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003606 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003606 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012074 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004069 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003914 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003778 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003676 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003509 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004512 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003749 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003783 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004048 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003596 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003575 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006330 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006016 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003813 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004812 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003444 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004043 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005110 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014379 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004559 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006307 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003455 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004165 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004951 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004371 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006508 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004826 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005064 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003971 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003560 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004660 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012155 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003914 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003778 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003676 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012074 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004069 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006016 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003509 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004512 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003749 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003783 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004048 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003596 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003575 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006330 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003813 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004812 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003444 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004043 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006307 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004951 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003455 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005110 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003971 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004165 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005064 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012155 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014379 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004559 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004371 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006508 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004826 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003560 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004660 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005418 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006699 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003638 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005231 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004873 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004341 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005198 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003342 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005277 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004992 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003717 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004564 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007385 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009113 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006006 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004455 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003342 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006001 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003638 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004533 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005231 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005418 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006699 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004873 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003717 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006006 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004992 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009113 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005277 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004564 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007385 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004455 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004341 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8326 %
Double Excitation Contribution (+/-): 0.1286 % / 1.0389 %
||T1||/||T2|| : 9.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696208 |
| 7 2 | 1 1 | 10 | | -0.696208 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030786 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.029245 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030786 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.029245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021610
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196227 5.339616
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196225 5.339558
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.136020981999920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3173 %
Double Excitation Contribution (+/-): 0.1059 % / 0.5768 %
||T1||/||T2|| : 12.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.695952 |
| 7 2 | 1 1 | 10 | | 0.695952 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003966 |
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003409 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003966 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003409 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006066 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.005969 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006066 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.005969 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007202 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007097 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006871 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013213 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009231 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003712 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003892 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005986 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013213 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004529 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009231 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003712 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007097 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006871 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007202 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003892 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003607 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003607 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012072 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004069 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003912 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.003777 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | -0.003676 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.003510 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004511 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003747 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003782 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004048 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003596 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003574 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.006330 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006015 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003812 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004810 |
| 2 3 5 1 | 4 2 2 3 | 52 16 | (-) 3313 | -0.003446 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004044 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005109 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.014371 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004558 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.006310 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003455 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004165 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004950 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.004360 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.006503 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.004823 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005063 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003970 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.003559 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004660 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012153 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003912 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.003777 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | -0.003676 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012072 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004069 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006015 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.003510 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004511 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003747 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003782 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004048 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003596 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003574 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.006330 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003812 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004810 |
| 3 2 5 1 | 1 2 2 3 | 49 16 | (-) 6225 | -0.003446 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004044 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.006310 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004950 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003455 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005109 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003970 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004165 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005063 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012153 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.014371 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004558 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.004360 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.006503 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.004823 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.003559 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004660 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005416 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006697 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003653 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005241 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004873 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004337 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005195 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003341 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005272 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004990 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003701 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.004558 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007384 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009106 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006016 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004452 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003341 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005986 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003653 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004529 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005241 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005416 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006697 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004873 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003701 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006016 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004990 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009106 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005272 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.004558 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007384 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004452 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004337 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003305
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8507009201
Total MP2 energy: -109.3313077570
Total CC2 energy: -109.3490564484
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6423056 | 17.47803 | 140969.792 | 93.51 |
| ^1Ag | 2 | 0.7578758 | 20.62285 | 166334.505 | 90.00 |
| ^1Ag | 3 | 0.7792808 | 21.20531 | 171032.367 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6088788 | 16.56844 | 133633.450 | 97.85 |
| ^3Ag | 2 | 0.7167489 | 19.50373 | 157308.196 | 97.71 |
| ^3Ag | 3 | 0.7644678 | 20.80223 | 167781.290 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4768366 | 12.97538 | 104653.530 | 87.93 |
| ^1B3u | 2 | 0.6719925 | 18.28585 | 147485.311 | 96.47 |
| ^1B3u | 3 | 0.7531540 | 20.49436 | 165298.202 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3925932 | 10.68300 | 86164.248 | 97.49 |
| ^3B3u | 2 | 0.6467574 | 17.59916 | 141946.833 | 98.96 |
| ^3B3u | 3 | 0.7444064 | 20.25633 | 163378.318 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4768366 | 12.97538 | 104653.530 | 87.93 |
| ^1B2u | 2 | 0.6719925 | 18.28585 | 147485.311 | 96.47 |
| ^1B2u | 3 | 0.7531540 | 20.49436 | 165298.202 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3925932 | 10.68300 | 86164.248 | 97.49 |
| ^3B2u | 2 | 0.6467574 | 17.59916 | 141946.833 | 98.96 |
| ^3B2u | 3 | 0.7444064 | 20.25633 | 163378.318 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7792803 | 21.20529 | 171032.249 | 92.54 |
| ^1B1g | 2 | 0.7851696 | 21.36555 | 172324.817 | 93.32 |
| ^1B1g | 3 | 1.1535336 | 31.38925 | 253171.360 | 18.07 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7707444 | 20.97302 | 169158.838 | 98.27 |
| ^3B1g | 2 | 0.7851246 | 21.36433 | 172314.930 | 97.93 |
| ^3B1g | 3 | 1.1558217 | 31.45151 | 253673.533 | 48.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2977585 | 8.10242 | 65350.426 | 97.46 |
| ^1B1u | 2 | 0.4548421 | 12.37688 | 99826.303 | 96.96 |
| ^1B1u | 3 | 0.6218965 | 16.92267 | 136490.507 | 94.15 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1898091 | 5.16497 | 41658.275 | 99.44 |
| ^3B1u | 2 | 0.2331526 | 6.34441 | 51171.089 | 99.41 |
| ^3B1u | 3 | 0.5489856 | 14.93866 | 120488.414 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2632209 | 7.16261 | 57770.316 | 94.52 |
| ^1B2g | 2 | 0.6286089 | 17.10532 | 137963.695 | 97.12 |
| ^1B2g | 3 | 0.8104381 | 22.05314 | 177870.613 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2237193 | 6.08771 | 49100.705 | 98.55 |
| ^3B2g | 2 | 0.5844546 | 15.90382 | 128272.952 | 99.27 |
| ^3B2g | 3 | 0.7895480 | 21.48469 | 173285.745 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2632209 | 7.16261 | 57770.316 | 94.52 |
| ^1B3g | 2 | 0.6286089 | 17.10532 | 137963.695 | 97.12 |
| ^1B3g | 3 | 0.8104381 | 22.05314 | 177870.613 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2237193 | 6.08771 | 49100.705 | 98.55 |
| ^3B3g | 2 | 0.5844546 | 15.90382 | 128272.952 | 99.27 |
| ^3B3g | 3 | 0.7895480 | 21.48469 | 173285.745 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2727647 | 7.42231 | 59864.940 | 97.89 |
| ^1Au | 2 | 0.2977586 | 8.10242 | 65350.451 | 97.46 |
| ^1Au | 3 | 0.9112601 | 24.79665 | 199998.478 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2331522 | 6.34440 | 51171.001 | 99.41 |
| ^3Au | 2 | 0.2704073 | 7.35816 | 59347.544 | 99.22 |
| ^3Au | 3 | 0.9039295 | 24.59717 | 198389.586 | 98.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7067508116
2 ^1Ag -108.5911806733
3 ^1Ag -108.5697756360
1 ^3Ag -108.7401776433
2 ^3Ag -108.6323075627
3 ^3Ag -108.5845886355
1 ^1B3u -108.8722198773
2 ^1B3u -108.6770639220
3 ^1B3u -108.5959024187
1 ^3B3u -108.9564632461
2 ^3B3u -108.7022990838
3 ^3B3u -108.6046500510
1 ^1B2u -108.8722198773
2 ^1B2u -108.6770639220
3 ^1B2u -108.5959024187
1 ^3B2u -108.9564632461
2 ^3B2u -108.7022990838
3 ^3B2u -108.6046500510
1 ^1B1g -108.5697761766
2 ^1B1g -108.5638868033
3 ^1B1g -108.1955228459
1 ^3B1g -108.5783120654
2 ^3B1g -108.5639318532
3 ^3B1g -108.1932347775
1 ^1B1u -109.0512979943
2 ^1B1u -108.8942143390
3 ^1B1u -108.7271599331
1 ^3B1u -109.1592473795
2 ^3B1u -109.1159038085
3 ^3B1u -108.8000708333
1 ^1B2g -109.0858355185
2 ^1B2g -108.7204475958
3 ^1B2g -108.5386182987
1 ^3B2g -109.1253371738
2 ^3B2g -108.7646018709
3 ^3B2g -108.5595084931
1 ^1B3g -109.0858355185
2 ^1B3g -108.7204475958
3 ^1B3g -108.5386182987
1 ^3B3g -109.1253371738
2 ^3B3g -108.7646018709
3 ^3B3g -108.5595084931
1 ^1Au -109.0762917073
2 ^1Au -109.0512978803
3 ^1Au -108.4377963257
1 ^3Au -109.1159042084
2 ^3Au -109.0786491370
3 ^3Au -108.4451269770
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.3490564484
Total CCSD energy: -109.3000247908
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4812973 | 13.09677 | 105632.557 | 1.40 |
| ^1Ag | 2 | 0.6223956 | 16.93625 | 136600.048 | 14.33 |
| ^1Ag | 3 | 0.6267596 | 17.05500 | 137557.822 | 10.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6175822 | 16.80527 | 135543.621 | 98.36 |
| ^3Ag | 2 | 0.6692023 | 18.20992 | 146872.930 | 53.87 |
| ^3Ag | 3 | 0.7182509 | 19.54460 | 157637.853 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4493940 | 12.22863 | 98630.579 | 69.76 |
| ^1B3u | 2 | 0.6161828 | 16.76719 | 135236.495 | 24.08 |
| ^1B3u | 3 | 0.6469399 | 17.60413 | 141986.900 | 80.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3836729 | 10.44027 | 84206.469 | 96.86 |
| ^3B3u | 2 | 0.5277513 | 14.36084 | 115828.011 | 4.47 |
| ^3B3u | 3 | 0.5902543 | 16.06164 | 129545.835 | 8.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4493940 | 12.22863 | 98630.579 | 69.76 |
| ^1B2u | 2 | 0.6161828 | 16.76719 | 135236.495 | 24.08 |
| ^1B2u | 3 | 0.6469399 | 17.60413 | 141986.900 | 80.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3836729 | 10.44027 | 84206.469 | 96.86 |
| ^3B2u | 2 | 0.5277513 | 14.36084 | 115828.011 | 4.47 |
| ^3B2u | 3 | 0.5902543 | 16.06164 | 129545.835 | 8.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5435890 | 14.79181 | 119303.991 | 0.02 |
| ^1B1g | 2 | 0.6223957 | 16.93625 | 136600.056 | 8.11 |
| ^1B1g | 3 | 0.6267595 | 17.05499 | 137557.807 | 5.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4799834 | 13.06101 | 105344.187 | 0.47 |
| ^3B1g | 2 | 0.5386484 | 14.65737 | 118219.665 | 2.05 |
| ^3B1g | 3 | 0.6313357 | 17.17952 | 138562.173 | 7.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2637058 | 7.17580 | 57876.725 | 95.99 |
| ^1B1u | 2 | 0.4487789 | 12.21189 | 98495.573 | 96.31 |
| ^1B1u | 3 | 0.6352767 | 17.28676 | 139427.111 | 93.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1447615 | 3.93916 | 31771.478 | 99.42 |
| ^3B1u | 2 | 0.1981336 | 5.39149 | 43485.292 | 99.35 |
| ^3B1u | 3 | 0.5415127 | 14.73531 | 118848.308 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2548587 | 6.93506 | 55935.009 | 94.26 |
| ^1B2g | 2 | 0.5967881 | 16.23943 | 130979.842 | 94.83 |
| ^1B2g | 3 | 0.7366378 | 20.04493 | 161673.298 | 49.13 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2097689 | 5.70810 | 46038.961 | 98.71 |
| ^3B2g | 2 | 0.5522734 | 15.02812 | 121210.001 | 98.91 |
| ^3B2g | 3 | 0.7208680 | 19.61582 | 158212.244 | 51.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2548587 | 6.93506 | 55935.009 | 94.26 |
| ^1B3g | 2 | 0.5967881 | 16.23943 | 130979.842 | 94.83 |
| ^1B3g | 3 | 0.7366378 | 20.04493 | 161673.298 | 49.13 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2097689 | 5.70810 | 46038.961 | 98.71 |
| ^3B3g | 2 | 0.5522734 | 15.02812 | 121210.001 | 98.91 |
| ^3B3g | 3 | 0.7208680 | 19.61582 | 158212.244 | 51.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2434513 | 6.62465 | 53431.393 | 97.23 |
| ^1Au | 2 | 0.2637058 | 7.17580 | 57876.728 | 95.99 |
| ^1Au | 3 | 0.8743854 | 23.79324 | 191905.408 | 85.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1981334 | 5.39148 | 43485.245 | 99.35 |
| ^3Au | 2 | 0.2340615 | 6.36914 | 51370.566 | 98.95 |
| ^3Au | 3 | 0.7788697 | 21.19412 | 170942.140 | 3.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8187274425
2 ^1Ag -108.6776291724
3 ^1Ag -108.6732652310
1 ^3Ag -108.6824426044
2 ^3Ag -108.6308224752
3 ^3Ag -108.5817738789
1 ^1B3u -108.8506308038
2 ^1B3u -108.6838419754
3 ^1B3u -108.6530848673
1 ^3B3u -108.9163518846
2 ^3B3u -108.7722735378
3 ^3B3u -108.7097705313
1 ^1B2u -108.8506308038
2 ^1B2u -108.6838419754
3 ^1B2u -108.6530848673
1 ^3B2u -108.9163518846
2 ^3B2u -108.7722735378
3 ^3B2u -108.7097705313
1 ^1B1g -108.7564358052
2 ^1B1g -108.6776291360
3 ^1B1g -108.6732652978
1 ^3B1g -108.8200413523
2 ^3B1g -108.7613763591
3 ^3B1g -108.6686890730
1 ^1B1u -109.0363190258
2 ^1B1u -108.8512459337
3 ^1B1u -108.6647481227
1 ^3B1u -109.1552632821
2 ^3B1u -109.1018912185
3 ^3B1u -108.7585120487
1 ^1B2g -109.0451661330
2 ^1B2g -108.7032367123
3 ^1B2g -108.5633870351
1 ^3B2g -109.0902558472
2 ^3B2g -108.7477513872
3 ^3B2g -108.5791567610
1 ^1B3g -109.0451661330
2 ^1B3g -108.7032367123
3 ^1B3g -108.5633870351
1 ^3B3g -109.0902558472
2 ^3B3g -108.7477513872
3 ^3B3g -108.5791567610
1 ^1Au -109.0565734481
2 ^1Au -109.0363190100
3 ^1Au -108.4256394070
1 ^3Au -109.1018914343
2 ^3Au -109.0659632660
3 ^3Au -108.5211550863
Total SCF energy: -108.8507009201
Total RSTAR energy: -109.3000247908
Total CC3 energy: -109.3322461444
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4004957 | 10.89804 | 87898.647 | 0.90 |
| ^1Ag | 2 | 0.5266508 | 14.33090 | 115586.498 | 0.39 |
| ^1Ag | 3 | 0.5431177 | 14.77898 | 119200.547 | 2.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5728826 | 15.58893 | 125733.186 | 7.94 |
| ^3Ag | 2 | 0.6081817 | 16.54947 | 133480.453 | 97.85 |
| ^3Ag | 3 | 0.6985286 | 19.00793 | 153309.313 | 89.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4105600 | 11.17191 | 90107.514 | 41.40 |
| ^1B3u | 2 | 0.5309265 | 14.44724 | 116524.895 | 40.16 |
| ^1B3u | 3 | 0.5619457 | 15.29132 | 123332.820 | 15.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3753481 | 10.21374 | 82379.386 | 92.62 |
| ^3B3u | 2 | 0.4281130 | 11.64955 | 93959.949 | 4.34 |
| ^3B3u | 3 | 0.4795063 | 13.04803 | 105239.458 | 28.72 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4105600 | 11.17191 | 90107.514 | 41.40 |
| ^1B2u | 2 | 0.5309265 | 14.44724 | 116524.895 | 40.16 |
| ^1B2u | 3 | 0.5619457 | 15.29132 | 123332.820 | 15.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3753481 | 10.21374 | 82379.386 | 92.62 |
| ^3B2u | 2 | 0.4281130 | 11.64955 | 93959.949 | 4.34 |
| ^3B2u | 3 | 0.4795063 | 13.04803 | 105239.458 | 28.72 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4688257 | 12.75740 | 102895.353 | 0.02 |
| ^1B1g | 2 | 0.5266504 | 14.33089 | 115586.393 | 0.20 |
| ^1B1g | 3 | 0.5431140 | 14.77888 | 119199.739 | 1.56 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4026856 | 10.95763 | 88379.269 | 0.32 |
| ^3B1g | 2 | 0.4543290 | 12.36292 | 99713.680 | 1.03 |
| ^3B1g | 3 | 0.5191895 | 14.12786 | 113948.919 | 0.71 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2546780 | 6.93014 | 55895.351 | 95.87 |
| ^1B1u | 2 | 0.4002447 | 10.89121 | 87843.562 | 96.33 |
| ^1B1u | 3 | 0.6163597 | 16.77200 | 135275.308 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1476439 | 4.01760 | 32404.099 | 99.36 |
| ^3B1u | 2 | 0.1962259 | 5.33958 | 43066.601 | 99.32 |
| ^3B1u | 3 | 0.5344121 | 14.54209 | 117289.888 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2508631 | 6.82633 | 55058.081 | 92.98 |
| ^1B2g | 2 | 0.5799195 | 15.78041 | 127277.622 | 91.67 |
| ^1B2g | 3 | 0.6643661 | 18.07832 | 145811.502 | 32.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2070382 | 5.63380 | 45439.631 | 98.48 |
| ^3B2g | 2 | 0.5404557 | 14.70655 | 118616.316 | 98.38 |
| ^3B2g | 3 | 0.6247630 | 17.00066 | 137119.618 | 14.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2508631 | 6.82633 | 55058.081 | 92.98 |
| ^1B3g | 2 | 0.5799195 | 15.78041 | 127277.622 | 91.67 |
| ^1B3g | 3 | 0.6643661 | 18.07832 | 145811.502 | 32.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2070382 | 5.63380 | 45439.631 | 98.48 |
| ^3B3g | 2 | 0.5404557 | 14.70655 | 118616.316 | 98.38 |
| ^3B3g | 3 | 0.6247630 | 17.00066 | 137119.618 | 14.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2363660 | 6.43184 | 51876.329 | 97.33 |
| ^1Au | 2 | 0.2546774 | 6.93012 | 55895.225 | 95.87 |
| ^1Au | 3 | 0.8147853 | 22.17144 | 178824.704 | 0.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1962252 | 5.33956 | 43066.445 | 99.32 |
| ^3Au | 2 | 0.2266481 | 6.16741 | 49743.507 | 98.83 |
| ^3Au | 3 | 0.6691833 | 18.20940 | 146868.759 | 1.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9317504362
2 ^1Ag -108.8055953029
3 ^1Ag -108.7891284852
1 ^3Ag -108.7593635895
2 ^3Ag -108.7240644466
3 ^3Ag -108.6337175124
1 ^1B3u -108.9216860959
2 ^1B3u -108.8013196529
3 ^1B3u -108.7703004618
1 ^3B3u -108.9568980424
2 ^3B3u -108.9041331115
3 ^3B3u -108.8527398857
1 ^1B2u -108.9216860959
2 ^1B2u -108.8013196529
3 ^1B2u -108.7703004618
1 ^3B2u -108.9568980424
2 ^3B2u -108.9041331115
3 ^3B2u -108.8527398857
1 ^1B1g -108.8634204166
2 ^1B1g -108.8055957830
3 ^1B1g -108.7891321667
1 ^3B1g -108.9295605637
2 ^3B1g -108.8779171870
3 ^3B1g -108.8130566636
1 ^1B1u -109.0775681836
2 ^1B1u -108.9320014247
3 ^1B1u -108.7158864852
1 ^3B1u -109.1846022048
2 ^3B1u -109.1360202691
3 ^3B1u -108.7978340873
1 ^1B2g -109.0813830665
2 ^1B2g -108.7523266243
3 ^1B2g -108.6678800506
1 ^3B2g -109.1252079514
2 ^3B2g -108.7917904374
3 ^3B2g -108.7074831913
1 ^1B3g -109.0813830665
2 ^1B3g -108.7523266243
3 ^1B3g -108.6678800506
1 ^3B3g -109.1252079514
2 ^3B3g -108.7917904374
3 ^3B3g -108.7074831913
1 ^1Au -109.0958801939
2 ^1Au -109.0775687575
3 ^1Au -108.5174608349
1 ^3Au -109.1360209820
2 ^3Au -109.1055980460
3 ^3Au -108.6630628343
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12047.645 3103.328
Date and time (Linux) : Wed Oct 9 09:25:22 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 20 minutes 48 seconds
Total wall time used in DALTON: 51 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 09:25:22 2019
Host name : nazare070.cluster
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