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BSE-PES/Data/diatomics/N2/TZ/n2_n2-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:32:39 2019
Host name : nazare020.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 1.600
*******************************************************************
*********** 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 0.80000000 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 0.8000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
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: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.019213 0.000000 1.000000 0.000000
IC 5.019213 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 100688.90 MHz ( 3.358620 cm-1)
@ Nuclear repulsion energy : 30.625000000000 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.16 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
-15.787787 -1.430395 -0.399542
Huckel EHT eigenvalues for symmetry : 2
-0.703235
Huckel EHT eigenvalues for symmetry : 3
-0.703235
Huckel EHT eigenvalues for symmetry : 5
-15.729670 -0.788625 -0.141581
Huckel EHT eigenvalues for symmetry : 6
-0.314165
Huckel EHT eigenvalues for symmetry : 7
-0.314165
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:32:39 2019
Host name : nazare020.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 -108.053910846 4.26D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989722
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.657933101 1.05D+00 -6.04D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.961790
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.693495172 1.66D-01 -3.56D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974573
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.695540724 3.58D-02 -2.05D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974140
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.695657014 3.99D-03 -1.16D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974350
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.695658641 4.18D-04 -1.63D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974344
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.695658657 6.97D-05 -1.57D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974348
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.695658657 7.18D-06 -5.78D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974348
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.695658657 4.27D-07 -4.60D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.695658657264 4.27D-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 -15.59684788 -1.64124953 -0.65322351 0.42571632 0.51174906
1.04794811 1.52584999 2.00039014 3.31974686 3.95284001
4.34816646 4.86880896 5.88383660 8.52604716 10.12307633
11.92415066
2 B3u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232
4.33480543 5.35729572 5.92527706
3 B2u -0.75137208 0.48135933 1.51126661 2.46370199 3.85398232
4.33480543 5.35729572 5.92527706
4 B1g 1.04794811 3.95284001 4.86880896
5 B1u -15.57299547 -0.68774595 0.43274584 0.78683896 1.50879705
1.61013780 2.00457042 3.07789683 4.70512439 4.85347984
5.59209733 6.05533855 6.46920987 11.87553478 12.24342948
44.95907402
6 B2g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023
4.69364969 6.76709669 8.27620693
7 B3g 0.29306235 0.78843693 1.95638509 3.61827483 4.63399023
4.69364969 6.76709669 8.27620693
8 Au 1.61013780 4.85347984 6.05533855
E(LUMO) : 0.29306235 au (symmetry 7)
- E(HOMO) : -0.65322351 au (symmetry 1)
------------------------------------------
gap : 0.94628586 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.153 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.695658657264
@ Nuclear repulsion: 30.625000000000
@ Electronic energy: -139.320658657264
@ Final gradient norm: 0.000000426981
Date and time (Linux) : Wed Oct 9 08:32:39 2019
Host name : nazare020.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 0.7026 -0.0511 0.0199 0.0635 0.0526 -0.0000 0.1494
2 N :s -0.0056 0.6255 0.2438 -0.0580 0.1982 0.0000 0.9600
3 N :s 0.0054 -0.0212 -0.0146 -0.5472 0.2076 -0.0000 -1.0263
4 N :s -0.0010 -0.1619 0.2208 2.0700 -0.0360 0.0000 1.2268
5 N :pz -0.0085 -0.5253 0.7655 -0.1625 -0.1869 0.0000 -0.2945
6 N :pz 0.0042 0.1842 -0.1409 -0.1313 -0.5596 -0.0000 0.7968
7 N :pz 0.0033 0.1615 -0.1248 -0.1292 1.7352 -0.0000 -1.2547
8 N :dxx -0.0000 -0.0067 0.0056 -0.0623 0.0012 0.0006 -0.1109
9 N :dyy -0.0000 -0.0067 0.0056 -0.0623 0.0012 -0.0006 -0.1109
10 N :dzz 0.0013 0.0171 -0.0137 -0.0658 0.0264 -0.0000 -0.0832
11 N :dxx 0.0013 -0.0113 -0.0024 -0.3985 0.1083 -0.2843 -0.8046
12 N :dyy 0.0013 -0.0113 -0.0024 -0.3985 0.1083 0.2843 -0.8046
13 N :dzz 0.0009 -0.0105 -0.0043 -0.4700 -0.0872 -0.0000 0.0834
14 N :fxxz 0.0002 -0.0045 0.0019 0.0086 0.0357 0.0005 -0.0215
15 N :fyyz 0.0002 -0.0045 0.0019 0.0086 0.0357 -0.0005 -0.0215
16 N :fzzz -0.0001 -0.0082 0.0048 0.0115 0.0711 -0.0000 -0.1127
Orbital 8 9 10 11 12 13
1 N :s 0.5481 -0.2190 -0.0000 -0.3652 0.0000 1.0431
2 N :s 2.5000 -1.0007 -0.0000 -1.2909 0.0000 3.2308
3 N :s -0.1834 -0.4755 0.0000 1.4144 -0.0000 -1.5771
4 N :s 0.2260 0.9447 0.0000 -0.0231 0.0000 -0.2135
5 N :pz 1.0898 1.8724 -0.0000 -0.4162 0.0000 0.4504
6 N :pz -1.7293 -3.6986 -0.0000 -1.1235 -0.0000 -4.5136
7 N :pz 0.4586 -0.8632 0.0000 0.9827 -0.0000 0.0647
8 N :dxx -0.0623 -0.0297 -0.1822 -0.0403 0.3644 -0.1581
9 N :dyy -0.0623 -0.0297 0.1822 -0.0403 -0.3644 -0.1581
10 N :dzz -0.0836 -0.1224 0.0000 0.3916 -0.0000 -0.4996
11 N :dxx -0.3302 -0.3597 0.1356 0.4572 -0.1314 -0.6045
12 N :dyy -0.3302 -0.3597 -0.1356 0.4572 0.1314 -0.6045
13 N :dzz -1.0265 0.6865 0.0000 -0.4025 -0.0000 -0.0656
14 N :fxxz 0.1081 0.1324 0.2433 0.1047 0.1868 0.6406
15 N :fyyz 0.1081 0.1324 -0.2433 0.1047 -0.1868 0.6406
16 N :fzzz 0.2135 0.3353 0.0000 0.4350 -0.0000 0.6257
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424
2 N :px -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835
3 N :px -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424
4 N :dxz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523
5 N :dxz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887
6 N :fxxx -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143
7 N :fxyy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143
8 N :fxzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789
Orbital 8
1 N :px 1.5811
2 N :px -2.2106
3 N :px -0.3951
4 N :dxz -0.3628
5 N :dxz 0.4706
6 N :fxxx 0.3800
7 N :fxyy 0.3800
8 N :fxzz -0.3696
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6922 -0.0673 -0.1003 -2.7875 -0.0000 0.8483 -0.3424
2 N :py -0.0531 -0.9360 0.7986 4.4316 0.0000 -1.0391 4.0835
3 N :py -0.1067 0.7907 -0.1757 0.3429 -0.0000 -0.1834 -0.3424
4 N :dyz -0.0320 0.0279 -0.0097 0.0540 -0.0000 0.7132 -0.1523
5 N :dyz -0.0345 0.0262 0.7825 -0.0462 0.0000 -0.4894 0.0887
6 N :fxxy -0.0007 0.0695 -0.0324 -0.3150 0.3878 0.0555 -0.6143
7 N :fyyy -0.0007 0.0695 -0.0324 -0.3150 -0.1293 0.0555 -0.6143
8 N :fyzz 0.0066 0.0701 -0.0482 -0.3959 -0.0000 0.0315 -0.6789
Orbital 8
1 N :py 1.5811
2 N :py -2.2106
3 N :py -0.3951
4 N :dyz -0.3628
5 N :dyz 0.4706
6 N :fxxy 0.3800
7 N :fyyy 0.3800
8 N :fyzz -0.3696
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0011 -0.3643 0.7288
2 N :dxy 0.5685 0.2713 -0.2627
3 N :fxyz -0.0009 0.4867 0.3737
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7059 -0.0011 -0.0278 0.0755 0.0602 -0.0000 -0.1985
2 N :s -0.0038 0.5862 -0.3639 0.1124 -0.1900 -0.0000 -1.2188
3 N :s 0.0062 -0.0025 -0.1081 -0.8570 0.0657 0.0000 1.7858
4 N :s -0.0059 0.0333 -11.1354 27.6328 11.7274 -0.0000 -16.3918
5 N :pz -0.0076 0.3800 -0.0666 -0.1618 0.1370 0.0000 -0.6707
6 N :pz 0.0030 -0.0199 0.0023 -1.2824 -0.0214 -0.0000 0.1521
7 N :pz 0.0034 -0.0068 4.6257 -7.8801 -3.9883 0.0000 4.1304
8 N :dxx 0.0001 0.0020 -0.0189 -0.0928 -0.0058 0.0120 0.1953
9 N :dyy 0.0001 0.0020 -0.0189 -0.0928 -0.0058 -0.0120 0.1953
10 N :dzz 0.0015 -0.0013 0.0031 -0.0582 0.0148 0.0000 0.1603
11 N :dxx 0.0015 0.0063 0.0072 -0.8845 -0.3404 -0.5538 1.5758
12 N :dyy 0.0015 0.0063 0.0072 -0.8845 -0.3404 0.5538 1.5758
13 N :dzz 0.0021 -0.0014 -0.1710 -0.5121 0.5008 0.0000 1.3692
14 N :fxxz -0.0000 0.0014 0.0196 0.0329 -0.0410 0.0283 -0.0261
15 N :fyyz -0.0000 0.0014 0.0196 0.0329 -0.0410 -0.0283 -0.0261
16 N :fzzz -0.0004 0.0013 0.0235 0.0088 -0.0520 0.0000 -0.0248
Orbital 8 9 10 11 12
1 N :s -0.2875 -0.2853 -0.0000 -0.0236 -0.0000
2 N :s -1.6846 -0.4912 -0.0000 -0.2116 0.0000
3 N :s 0.2680 3.4366 -0.0000 0.6577 0.0000
4 N :s -9.5178 -5.3398 0.0000 4.2209 -0.0000
5 N :pz 1.9524 1.1178 -0.0000 -0.6304 0.0000
6 N :pz -1.4781 -3.8418 0.0000 -0.7977 -0.0000
7 N :pz 2.4230 0.3741 -0.0000 -0.9992 0.0000
8 N :dxx -0.0489 0.3820 -0.3192 0.0901 -0.3194
9 N :dyy -0.0489 0.3820 0.3192 0.0901 0.3194
10 N :dzz 0.2630 0.4716 -0.0000 -0.0111 0.0000
11 N :dxx 0.6830 1.1796 0.4175 -0.2829 -0.1592
12 N :dyy 0.6830 1.1796 -0.4175 -0.2829 0.1592
13 N :dzz -0.0621 1.9529 -0.0000 0.2749 0.0000
14 N :fxxz 0.1919 0.0142 -0.3155 0.5538 0.5544
15 N :fyyz 0.1919 0.0142 0.3155 0.5538 -0.5544
16 N :fzzz 0.0983 -0.1528 -0.0000 -0.1242 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5579 -0.4464 -0.6870 -3.3867 0.2324 -0.0000 -2.8108
2 N :px -0.0807 -0.4360 -1.9467 6.8177 1.4507 0.0000 11.3909
3 N :px 1.0775 2.0815 -1.3070 0.9521 0.8965 0.0000 0.4556
4 N :dxz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796
5 N :dxz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 -0.0000 -2.3484
6 N :fxxx 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472
7 N :fxyy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472
8 N :fxzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324
Orbital 8
1 N :px 1.9084
2 N :px -1.8196
3 N :px 0.0292
4 N :dxz -1.5833
5 N :dxz -0.9867
6 N :fxxx 0.2574
7 N :fxyy 0.2574
8 N :fxzz 1.1491
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5579 -0.4464 -0.6870 -3.3867 0.2324 0.0000 -2.8108
2 N :py -0.0807 -0.4360 -1.9467 6.8177 1.4507 -0.0000 11.3909
3 N :py 1.0775 2.0815 -1.3070 0.9521 0.8965 -0.0000 0.4556
4 N :dyz 0.0134 -0.0280 0.0829 -0.1260 0.0342 -0.0000 -0.3796
5 N :dyz -0.0942 -0.5701 2.6066 -1.7883 -2.0410 0.0000 -2.3484
6 N :fxxy 0.0128 0.0394 0.0114 -0.2711 0.0089 0.4989 -1.0472
7 N :fyyy 0.0128 0.0394 0.0114 -0.2711 0.0089 -0.1663 -1.0472
8 N :fyzz 0.0241 0.1023 -0.1994 -0.1622 0.8256 -0.0000 -0.4324
Orbital 8
1 N :py 1.9084
2 N :py -1.8196
3 N :py 0.0292
4 N :dyz -1.5833
5 N :dyz -0.9867
6 N :fxxy 0.2574
7 N :fyyy 0.2574
8 N :fyzz 1.1491
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0240 -0.6385 0.6389
2 N :dxy 1.1076 0.8349 0.3184
3 N :fxyz -0.0566 -0.6310 -1.1088
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:32:39 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -109.0560477660158085
Iter. 1: Coupled cluster CC2 energy : -109.0559986302949653
Iter. 2: Coupled cluster CC2 energy : -109.0581051267319737
Iter. 3: Coupled cluster CC2 energy : -109.0583145927270436
Iter. 4: Coupled cluster CC2 energy : -109.0582758971205806
Iter. 5: Coupled cluster CC2 energy : -109.0582750680310369
Iter. 6: Coupled cluster CC2 energy : -109.0582761201782773
Iter. 7: Coupled cluster CC2 energy : -109.0582760764726942
Iter. 8: Coupled cluster CC2 energy : -109.0582760383021395
Iter. 9: Coupled cluster CC2 energy : -109.0582760404760307
CC2 energy converged to within 0.10D-07 is -109.058276040476
Final 2-norm of the CC vector function: 2.14851939D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6956586573
Total MP2 energy: -109.0560477660
Total CC2 energy: -109.0582760405
+--------------------------------------------+
! 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. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7190053719 19.5651314245
2 0.7785455130 21.1853010801
3 0.8162187988 22.2104433331
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.339270668550043
@@ 1 2 -108.279730527441600
@@ 1 3 -108.242057241692137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7211 %
Double Excitation Contribution : 4.2789 %
||T1||/||T2|| : 4.7298
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 | | 0.950181 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.046572 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.074419 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.048001 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.074419 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.048001 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.048916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195674
Printed all double excitations greater than 0.041371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9578 %
Double Excitation Contribution : 3.0422 %
||T1||/||T2|| : 5.6454
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 | | 0.203231 |
| 1 1 | 2 3 | 28 | | 0.471352 |
| 2 2 | 1 1 | 40 | | -0.231978 |
| 3 3 | 1 1 | 47 | | -0.231978 |
| 5 5 | 1 2 | 68 | | 0.771671 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.045639 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.051927 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.038919 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.043619 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.043619 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | -0.038447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196934
Printed all double excitations greater than 0.034884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6040 %
Double Excitation Contribution : 5.3960 %
||T1||/||T2|| : 4.1872
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 | | 0.803931 |
| 5 5 | 1 2 | 68 | | -0.531723 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.069439 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.069439 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.076801 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.076801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
--------------------------
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. 68
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6551222904 17.8267843479
2 0.7264833579 19.7686177729
3 0.8107409697 22.0613840225
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.403153750099605
@@ 1 2 -108.331792682616509
@@ 1 3 -108.247535070730919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution (+/-): 0.3049 % / 0.6066 %
||T1||/||T2|| : 10.4265
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 | | 0.909426 |
| 5 5 | 1 2 | 68 | | 0.321414 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.019547 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.019547 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.028317 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.019296 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.028317 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.019296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9543 %
Double Excitation Contribution (+/-): 0.2946 % / 0.7511 %
||T1||/||T2|| : 9.7277
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 | | -0.335104 |
| 1 1 | 2 3 | 28 | | 0.611799 |
| 5 5 | 1 2 | 68 | | 0.702734 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.020706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8790 %
Double Excitation Contribution (+/-): 0.6879 % / 1.4331 %
||T1||/||T2|| : 6.7933
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 | | 0.766910 |
| 5 5 | 1 2 | 68 | | -0.594790 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.029507 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.029822 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.038218 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.029822 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.038218 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.037073 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.037073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029127
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5955642996 16.2061289793
2 0.7457699145 20.2934316749
3 0.8342694518 22.7016265872
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.462711740833484
@@ 2 2 -108.312506126006284
@@ 2 3 -108.224006588690344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8266 %
Double Excitation Contribution : 4.1734 %
||T1||/||T2|| : 4.7918
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 | | 0.960797 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.095855 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.050343 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.074819 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047617 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.048749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1024 %
Double Excitation Contribution : 3.8976 %
||T1||/||T2|| : 4.9656
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 | | 0.974060 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.064628 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.067547 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.044823 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.068482 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.044771 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0227 %
Double Excitation Contribution : 2.9773 %
||T1||/||T2|| : 5.7086
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 | | 0.979605 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.035240 |
| 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | -0.035050 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070538 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.053047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034510
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4971942174 13.5293428757
2 0.7268876167 19.7796182163
3 0.8205895581 22.3293777432
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.561081823109419
@@ 2 2 -108.331388423746773
@@ 2 3 -108.237686482409956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0701 %
Double Excitation Contribution (+/-): 0.2393 % / 0.6906 %
||T1||/||T2|| : 10.3216
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 | | 0.962613 |
| 6 5 | 2 2 | 47 | | -0.239780 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023568 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020233 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.023645 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.033564 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021982 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8499 %
Double Excitation Contribution (+/-): 0.3381 % / 0.8120 %
||T1||/||T2|| : 9.2707
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 | | 0.207900 |
| 2 1 | 1 3 | 15 | | 0.964374 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.026137 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.022327 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.033179 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.032995 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021613 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | 0.022276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0223 %
Double Excitation Contribution (+/-): 0.2816 % / 0.6961 %
||T1||/||T2|| : 10.0638
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 | | 0.962093 |
| 2 1 | 1 3 | 15 | | -0.210688 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.024647 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019776
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5955642996 16.2061289793
2 0.7457699145 20.2934316749
3 0.8342694518 22.7016265872
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.462711740833484
@@ 3 2 -108.312506126006284
@@ 3 3 -108.224006588690358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8266 %
Double Excitation Contribution : 4.1734 %
||T1||/||T2|| : 4.7918
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 | | 0.960797 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.074819 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047617 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.095855 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.050343 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.048749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1024 %
Double Excitation Contribution : 3.8976 %
||T1||/||T2|| : 4.9656
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 | | 0.974060 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.064628 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.068482 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.044771 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.067547 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.044823 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196064
Printed all double excitations greater than 0.039485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0227 %
Double Excitation Contribution : 2.9773 %
||T1||/||T2|| : 5.7086
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 | | 0.979605 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | -0.035050 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.053047 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070538 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.035240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197000
Printed all double excitations greater than 0.034510
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4971942174 13.5293428757
2 0.7268876167 19.7796182163
3 0.8205895581 22.3293777432
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.561081823109419
@@ 3 2 -108.331388423746787
@@ 3 3 -108.237686482409984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0701 %
Double Excitation Contribution (+/-): 0.2393 % / 0.6906 %
||T1||/||T2|| : 10.3216
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 | | 0.962613 |
| 7 5 | 2 2 | 47 | | -0.239780 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.033564 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021982 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023568 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020233 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023178 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.023645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8499 %
Double Excitation Contribution (+/-): 0.3381 % / 0.8120 %
||T1||/||T2|| : 9.2707
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 | | 0.207900 |
| 3 1 | 1 3 | 15 | | 0.964374 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.026137 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.022327 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.032995 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021613 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.033179 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | 0.022276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0223 %
Double Excitation Contribution (+/-): 0.2816 % / 0.6961 %
||T1||/||T2|| : 10.0638
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 | | 0.962093 |
| 3 1 | 1 3 | 15 | | -0.210688 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025718 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.024647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019776
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8792880849 23.9266459093
2 0.8832280305 24.0338572831
3 1.2240162870 33.3071774638
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.178987955582400
@@ 4 2 -108.175048009971576
@@ 4 3 -107.834259753514502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3351 %
Double Excitation Contribution : 2.6649 %
||T1||/||T2|| : 6.0435
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 | | 0.696582 |
| 3 2 | 1 1 | 10 | | 0.696582 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.042129 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.039401 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.039401 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4576 %
Double Excitation Contribution : 2.5424 %
||T1||/||T2|| : 6.1913
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 | | -0.697035 |
| 3 2 | 1 1 | 10 | | 0.697035 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.036788 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.036788 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.036788 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.036788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2594 %
Double Excitation Contribution : 3.7406 %
||T1||/||T2|| : 5.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.979576 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | -0.040844 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.055107 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.064851 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.042880 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.044351 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.064851 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.042880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038681
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8650289520 23.5386351653
2 0.8844445961 24.0669617168
3 1.2088707713 32.8950470185
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.193247088487041
@@ 4 2 -108.173831444379346
@@ 4 3 -107.849405269157700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2476 %
Double Excitation Contribution (+/-): 0.1893 % / 0.5631 %
||T1||/||T2|| : 11.4850
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 | | 0.702815 |
| 3 2 | 1 1 | 10 | | 0.702815 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006877 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005003 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005203 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007849 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004385 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004761 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005182 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008532 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.005463 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009328 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.004517 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005203 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007849 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004761 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004385 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005003 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006877 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004722 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007319 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009453 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007319 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004722 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008504 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.010568 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005182 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008532 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009328 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.005463 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.004517 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008504 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.010568 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006846 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.012188 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010040 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011486 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.003928 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005446 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006197 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016967 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004346 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.009410 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.012685 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005427 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.006869 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004908 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.003634 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.003784 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005401 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003634 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004217 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006382 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.003820 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.005123 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015598 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003745 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004841 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005014 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008385 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005846 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.003634 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.003784 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005401 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003634 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004217 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006382 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.003820 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.006846 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.012188 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010040 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011486 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.003928 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005446 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006197 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015598 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005846 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016967 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.009410 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.012685 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005427 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006869 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004908 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003745 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004841 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005014 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004346 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.005123 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008385 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.003486 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008489 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.004284 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.003486 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.003508 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008489 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.004284 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.003508 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004175 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004175 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006859 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.007423 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004602 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.003631 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.009340 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005599 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006859 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.009340 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005599 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.007423 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004602 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.003631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.003470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1676 %
Double Excitation Contribution (+/-): 0.1958 % / 0.6366 %
||T1||/||T2|| : 10.9146
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 | | -0.703139 |
| 3 2 | 1 1 | 10 | | 0.703139 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019955 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.019955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9555 %
Double Excitation Contribution (+/-): 0.2815 % / 0.7630 %
||T1||/||T2|| : 9.7334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.990629 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.022489 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.022489 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.031820 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021238 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | 0.021967 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.031820 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020440
*******************************************************************************
--------------------------
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 0.6319714067 17.1968167583
2 0.7061380019 19.2149924740
3 0.7352436056 20.0069962386
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.426304633742760
@@ 5 2 -108.352138038612921
@@ 5 3 -108.323032434925125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8542 %
Double Excitation Contribution : 2.1458 %
||T1||/||T2|| : 6.7529
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 | | -0.681872 |
| 7 3 | 1 1 | 51 | | 0.681872 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.033838 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.033838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197843
Printed all double excitations greater than 0.029297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7690 %
Double Excitation Contribution : 3.2310 %
||T1||/||T2|| : 5.4726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.643701 |
| 5 1 | 1 3 | 29 | | 0.491509 |
| 6 2 | 1 1 | 43 | | 0.383588 |
| 7 3 | 1 1 | 51 | | 0.383588 |
+-----------------------------------------------------------------------------+
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | -0.036344 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.055985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1663 %
Double Excitation Contribution : 4.8337 %
||T1||/||T2|| : 4.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.504503 |
| 1 5 | 2 2 | 73 | | 0.206725 |
| 5 1 | 1 3 | 29 | | 0.788416 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.049677 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.056869 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.065774 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.052903 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.065774 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.052903 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.057733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043972
*******************************************************************************
--------------------------
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 0.5444762805 14.8159532625
2 0.5841888855 15.8965882153
3 0.6759487567 18.3935013245
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.513799759952448
@@ 5 2 -108.474087154948592
@@ 5 3 -108.382327283788698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5176 %
Double Excitation Contribution (+/-): 0.1488 % / 0.3335 %
||T1||/||T2|| : 14.3633
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 | | 0.663313 |
| 6 2 | 2 1 | 44 | | -0.217402 |
| 7 3 | 1 1 | 51 | | 0.663313 |
| 7 3 | 2 1 | 52 | | -0.217402 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003481 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003481 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009821 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004479 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003630 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003758 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003514 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005810 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003462 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003913 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004070 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004586 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004943 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006630 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.002968 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004163 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.002798 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003295 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012080 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004622 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006791 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003589 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003675 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003462 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003913 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.004070 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003630 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003758 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006791 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004586 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004943 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006630 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.002968 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004163 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.002798 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003295 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003589 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005646 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009821 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006008 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003992 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003514 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003757 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003368 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008203 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004479 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003457 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012080 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004622 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003675 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005810 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003619 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004173 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003619 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004173 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002848 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008107 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003504 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008107 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003504 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.002927 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.002927 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006187 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004548 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004214 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003021 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003985 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003148 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003024 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006187 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003763 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003062 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005438 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003417 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003147 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004845 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.005857 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.007618 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.002981 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007133 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003062 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003957 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.007618 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.002981 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003254 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.002848 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008107 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003504 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008107 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.003504 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.002927 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.002927 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004548 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004214 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003021 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003985 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003148 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003024 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006187 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006187 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.007618 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.002981 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003763 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007133 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007618 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003062 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003062 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005438 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003417 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003147 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004845 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.005857 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.002981 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003957 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003254 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003913 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003913 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005646 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008203 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006008 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003992 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003757 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003368 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.002778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4896 %
Double Excitation Contribution (+/-): 0.1317 % / 0.3787 %
||T1||/||T2|| : 13.9618
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 | | 0.676080 |
| 7 3 | 1 1 | 51 | | -0.676080 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.002934 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.002934 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007471 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.010008 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.003970 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005771 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004531 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007267 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004617 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004128 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004939 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003287 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003691 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004098 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004173 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.003341 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005553 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.007453 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003170 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004384 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.003191 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003431 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012618 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004800 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003846 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005547 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003126 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003555 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003888 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003917 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003235 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003691 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004098 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004173 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005771 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004531 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.003846 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005547 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.003341 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.005553 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.007453 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003170 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.004384 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | -0.003191 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003431 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.003126 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.003555 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008989 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007471 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007267 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004123 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004617 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004128 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003917 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003235 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.003609 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.010008 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004932 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.003970 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012618 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004800 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003888 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004939 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003287 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003913 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003913 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002898 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008175 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003613 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005241 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003341 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004729 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004337 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003115 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004108 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003249 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003073 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005969 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003868 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.004763 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003344 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003023 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005357 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004602 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003062 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.002930 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.002860 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004946 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006270 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003000 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.007266 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003476 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003783 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003235 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002898 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005241 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003341 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008175 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003613 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004729 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004337 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003115 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004108 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003249 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003073 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005969 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003476 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003868 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.003107 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.004763 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003344 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.007266 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003023 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005357 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.004602 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003062 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.002930 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.002860 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004946 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006270 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003000 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003783 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | 0.003235 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004120 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004236 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.003635 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.003542 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003413 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004248 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004120 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004236 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.003635 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008989 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.003609 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004932 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004123 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.003542 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003413 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.002858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2995 %
Double Excitation Contribution (+/-): 0.1973 % / 0.5032 %
||T1||/||T2|| : 11.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.562354 |
| 1 5 | 2 2 | 73 | | 0.253425 |
| 5 1 | 1 3 | 29 | | 0.754945 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.019456 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.019456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016739
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131546251 13.9636476632
2 0.7844723417 21.3465782911
3 0.8894831982 24.2040690536
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.545121415356988
@@ 6 2 -108.273803698811960
@@ 6 3 -108.168792842308818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2666 %
Double Excitation Contribution : 3.7334 %
||T1||/||T2|| : 5.0779
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 | | 0.957993 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.086721 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.066725 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.047049 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.043831 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.046148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0392 %
Double Excitation Contribution : 3.9608 %
||T1||/||T2|| : 4.9242
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 | | 0.974369 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.045633 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046104 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.071417 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.071918 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.062997 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.049821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.039804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5683 %
Double Excitation Contribution : 3.4317 %
||T1||/||T2|| : 5.3047
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 | | 0.975969 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.062301 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055375 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.064373 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037050
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577846464 12.4569538997
2 0.7751776257 21.0936562042
3 0.8801492176 23.9500785229
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.600491394034393
@@ 6 2 -108.283098414763771
@@ 6 3 -108.178126822850956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0957 %
Double Excitation Contribution (+/-): 0.2505 % / 0.6538 %
||T1||/||T2|| : 10.4681
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 | | 0.963364 |
| 6 1 | 2 3 | 18 | | -0.239750 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.021731 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.031922 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.019376 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021124 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021666 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.021653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8537 %
Double Excitation Contribution (+/-): 0.3076 % / 0.8387 %
||T1||/||T2|| : 9.2862
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 | | 0.976600 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022178 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022534 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.027101 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.034696 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.024515 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.034867 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.024644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8720 %
Double Excitation Contribution (+/-): 0.3258 % / 0.8022 %
||T1||/||T2|| : 9.3621
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 | | 0.974640 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.032183 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027365 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.023587 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028996 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021242
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131546251 13.9636476632
2 0.7844723417 21.3465782911
3 0.8894831982 24.2040690536
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.545121415356988
@@ 7 2 -108.273803698811960
@@ 7 3 -108.168792842308847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2666 %
Double Excitation Contribution : 3.7334 %
||T1||/||T2|| : 5.0779
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 | | 0.957993 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.066725 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.086721 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.043831 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.047049 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.046148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0392 %
Double Excitation Contribution : 3.9608 %
||T1||/||T2|| : 4.9242
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 | | 0.974369 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046104 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.045633 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.071918 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.071417 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.062997 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.049821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.039804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5683 %
Double Excitation Contribution : 3.4317 %
||T1||/||T2|| : 5.3047
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 | | 0.975969 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058577 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055375 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.062301 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.064373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196538
Printed all double excitations greater than 0.037050
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4577846464 12.4569538997
2 0.7751776257 21.0936562042
3 0.8801492176 23.9500785229
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.600491394034378
@@ 7 2 -108.283098414763771
@@ 7 3 -108.178126822850970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0957 %
Double Excitation Contribution (+/-): 0.2505 % / 0.6538 %
||T1||/||T2|| : 10.4681
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 | | 0.963364 |
| 7 1 | 2 3 | 18 | | -0.239750 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.021653 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.031922 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.021731 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021124 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.019376 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8537 %
Double Excitation Contribution (+/-): 0.3076 % / 0.8387 %
||T1||/||T2|| : 9.2862
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 | | 0.976600 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022534 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022178 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.024515 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.034867 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.027101 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.034696 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.024644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8720 %
Double Excitation Contribution (+/-): 0.3258 % / 0.8022 %
||T1||/||T2|| : 9.3621
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 | | 0.974640 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028996 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025902 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027365 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.032183 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.023587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021242
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 18
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 0.6191482815 16.8478817702
2 0.6319712279 17.1968118932
3 1.1352948630 30.8929447086
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.439127758998751
@@ 8 2 -108.426304812534255
@@ 8 3 -107.922981177478064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1619 %
Double Excitation Contribution : 1.8381 %
||T1||/||T2|| : 7.3079
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 | | -0.678789 |
| 7 2 | 1 1 | 10 | | 0.678790 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.005964 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009929 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.005964 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008582 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007428 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011538 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007113 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016248 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007113 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.008646 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.006902 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008223 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008582 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007429 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016248 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007113 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011537 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007113 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.008646 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009929 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.006902 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008223 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007920 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007920 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.005941 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017197 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007345 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.017197 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.007345 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.005438 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.005438 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.005617 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009860 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.009082 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006443 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008406 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005746 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.006618 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006383 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013223 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013223 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009420 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009420 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.006175 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.015774 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.006124 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006175 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007897 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.015774 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.006124 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.005941 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.017197 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.007345 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017197 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007345 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.005438 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.005438 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013223 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.005617 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009860 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.009082 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006443 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008406 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005746 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.006618 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006383 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013223 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009420 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009420 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.015774 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.006175 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.015774 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.006124 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006175 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.006124 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007897 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.008582 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018387 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007230 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.006867 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007113 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007654 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.005817 |
| 8 1 1 1 | 1 5 1 3 | 1 31 | 9197 | -0.005492 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.005725 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.006231 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.015797 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007428 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.008991 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007298 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.010079 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010483 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006819 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005515 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.023654 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012374 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.009276 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.008646 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.011945 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011940 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.005729 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007113 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011552 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | 0.006231 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.015797 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007428 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.008991 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007298 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018387 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007230 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.006867 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007113 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.008582 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.023654 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011940 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.005729 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007113 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.005817 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010483 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006819 |
| 8 3 1 3 | 2 6 2 1 | 5 52 | 9852 | 0.005492 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.011945 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.010078 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005515 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012375 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.009276 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.008646 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011552 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007654 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.005725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.005423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8541 %
Double Excitation Contribution : 2.1459 %
||T1||/||T2|| : 6.7528
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 | | 0.681875 |
| 7 2 | 1 1 | 10 | | 0.681868 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.033840 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.033841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4699 %
Double Excitation Contribution : 3.5301 %
||T1||/||T2|| : 5.2276
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 | | 0.672886 |
| 7 2 | 2 1 | 11 | | -0.672925 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.038879 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.038881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037577
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 18
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 0.5841895776 15.8966070471
2 0.6188435416 16.8395893763
3 1.1169724959 30.3943677384
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.474086462892402
@@ 8 2 -108.439432498877494
@@ 8 3 -107.941303544556575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4896 %
Double Excitation Contribution (+/-): 0.1317 % / 0.3787 %
||T1||/||T2|| : 13.9620
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 | | 0.676086 |
| 7 2 | 1 1 | 10 | | 0.676075 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.002934 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003191 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004611 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.002934 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004098 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005342 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006607 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003894 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004098 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008989 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003608 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006606 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004932 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005343 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003191 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004123 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004611 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003894 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003913 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003913 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.002898 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008176 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003613 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005242 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003341 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004729 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004337 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003115 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004109 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003249 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003073 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005969 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005357 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.004602 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003062 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.002930 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003868 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003477 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004763 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.002860 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004946 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006270 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003000 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003413 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003344 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003023 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003783 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007266 |
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003235 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.002898 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005242 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003341 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008176 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003613 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005969 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004728 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004337 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003115 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004109 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003248 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003073 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003868 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.003108 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004763 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003344 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003477 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003413 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007266 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003023 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005356 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004602 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003062 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.002930 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.002860 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004946 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006271 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003000 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003783 |
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003235 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004121 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004236 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004174 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008624 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003506 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.003261 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003542 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003126 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003555 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | 0.002882 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.003341 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005553 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.007453 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003634 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003170 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004384 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.003191 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003431 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003594 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004939 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003287 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.011464 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005770 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004531 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004248 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.005648 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003691 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004560 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003846 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005547 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.003340 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005552 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.007452 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003635 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003170 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004385 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.003191 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003431 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008988 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008622 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003609 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003506 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004932 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.003261 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003542 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003691 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004121 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004236 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004173 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.011462 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004561 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004939 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003287 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.005648 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004123 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003594 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005769 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004531 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004248 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003846 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005547 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003126 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003555 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | 0.002882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.002858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3267 %
Double Excitation Contribution (+/-): 0.1631 % / 0.5101 %
||T1||/||T2|| : 12.1460
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 | | 0.682716 |
| 7 2 | 1 1 | 10 | | -0.682692 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016655 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.016411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8906 %
Double Excitation Contribution (+/-): 0.2737 % / 0.8357 %
||T1||/||T2|| : 9.4413
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 | | 0.672925 |
| 7 2 | 2 1 | 11 | | 0.672929 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008544 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.010336 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.013331 |
| 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004524 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007497 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004662 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.013330 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.010337 |
| 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004523 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.016842 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008545 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005899 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007496 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007290 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.006330 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009281 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.010326 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005711 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004866 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005712 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.008994 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.006778 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006481 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007460 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.008871 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004904 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | -0.004283 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007564 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.005006 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.004818 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | 0.004664 |
| 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.005153 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.006329 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007289 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009279 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.010328 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004866 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.008994 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.006778 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | -0.004282 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006608 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005289 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004664 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006481 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007460 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.008870 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004903 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007564 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.005004 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.004819 |
| 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.005153 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.018688 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005303 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.007913 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.009681 |
| 8 1 1 1 | 3 2 1 3 | 3 28 | (-) 9106 | 0.004319 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004474 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.008264 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.015135 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.009731 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.014466 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.005334 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006684 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014342 |
| 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004716 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009078 |
| 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004787 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016998 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.016283 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007955 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004558 |
| 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | 0.004629 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.011557 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004734 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005619 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.007309 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006225 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.008264 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.015135 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.009732 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.014467 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.005335 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.006685 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004664 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.018692 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005304 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017002 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004735 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004476 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009077 |
| 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004787 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.016839 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.011555 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005901 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014339 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.016283 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007955 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004557 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005619 |
| 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | 0.004631 |
| 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004717 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.007309 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006225 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.007911 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.009680 |
| 4 3 5 3 | 3 2 2 1 | 31 48 | (-) 9754 | 0.004319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.004213
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 : -109.0582760404760307
Iter. 1: Coupled cluster CCSD energy : -109.0612785961812676
Iter. 2: Coupled cluster CCSD energy : -109.0666110319108242
Iter. 3: Coupled cluster CCSD energy : -109.0666708826821605
Iter. 4: Coupled cluster CCSD energy : -109.0667473528462637
Iter. 5: Coupled cluster CCSD energy : -109.0667578952767940
Iter. 6: Coupled cluster CCSD energy : -109.0667602726096987
Iter. 7: Coupled cluster CCSD energy : -109.0667606240321845
Iter. 8: Coupled cluster CCSD energy : -109.0667606318936009
CCSD energy converged to within 0.10D-07 is -109.066760631894
Final 2-norm of the CC vector function: 2.04827971D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0582760405
Total CCSD energy: -109.0667606319
+--------------------------------------------+
! 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 0.7195368174 19.5795927918
2 0.7728513921 21.0303561686
3 0.8235871971 22.4109476517
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.347223814483471
@@ 1 2 -108.293909239759685
@@ 1 3 -108.243173434758205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7913 %
Double Excitation Contribution : 5.2087 %
||T1||/||T2|| : 4.2660
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 | | 0.948310 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.053244 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.076789 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.051386 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.076789 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.051386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194722
Printed all double excitations greater than 0.045645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4332 %
Double Excitation Contribution : 4.5668 %
||T1||/||T2|| : 4.5713
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 | | 0.503226 |
| 2 2 | 1 1 | 40 | | -0.242008 |
| 3 3 | 1 1 | 47 | | -0.242008 |
| 5 5 | 1 2 | 68 | | 0.740454 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.056081 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.061342 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.043021 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.044733 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.044733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8257 %
Double Excitation Contribution : 6.1743 %
||T1||/||T2|| : 3.8982
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 | | 0.772270 |
| 5 5 | 1 2 | 68 | | -0.569341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.050059 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.069865 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.069865 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.075641 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.075641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.193727
Printed all double excitations greater than 0.049696
--------------------------
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 0.6535331479 17.7835415821
2 0.7249729396 19.7275172026
3 0.8202091010 22.3190249806
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.413227483971028
@@ 1 2 -108.341787692246271
@@ 1 3 -108.246551530864821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9250 %
Double Excitation Contribution (+/-): 0.2875 % / 0.7874 %
||T1||/||T2|| : 9.5929
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 | | 0.900156 |
| 5 5 | 1 2 | 68 | | 0.342342 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.030633 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.021137 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.030633 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.021137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7331 %
Double Excitation Contribution (+/-): 0.2316 % / 1.0352 %
||T1||/||T2|| : 8.8280
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 | | -0.351131 |
| 1 1 | 2 3 | 28 | | 0.632664 |
| 5 5 | 1 2 | 68 | | 0.674349 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.022568 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.025147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9499 %
Double Excitation Contribution (+/-): 0.4571 % / 1.5930 %
||T1||/||T2|| : 6.9121
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 | | 0.739990 |
| 5 5 | 1 2 | 68 | | -0.604667 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.035561 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.038763 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.038763 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.035464 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.035464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028637
*******************************************************************************
--------------------------
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 0.5894196590 16.0389248010
2 0.7437302611 20.2379298824
3 0.8282216136 22.5370565386
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.477340972927365
@@ 2 2 -108.323030370830224
@@ 2 3 -108.238539018297558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5359 %
Double Excitation Contribution : 6.4641 %
||T1||/||T2|| : 3.8040
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 | | 0.948174 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.135778 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.062163 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.086296 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193428
Printed all double excitations greater than 0.050849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9727 %
Double Excitation Contribution : 5.0273 %
||T1||/||T2|| : 4.3464
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 | | 0.968665 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.077170 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.071050 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048157 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.073219 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194908
Printed all double excitations greater than 0.044843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0538 %
Double Excitation Contribution : 3.9462 %
||T1||/||T2|| : 4.9336
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 | | 0.975516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.040312 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070579 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050158 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046247 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.044458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039730
*******************************************************************************
--------------------------
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 0.4942611402 13.4495297867
2 0.7245813304 19.7168609740
3 0.8134779515 22.1358610843
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.572499491667585
@@ 2 2 -108.342179301454138
@@ 2 3 -108.253282680405661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8030 %
Double Excitation Contribution (+/-): 0.1988 % / 0.9982 %
||T1||/||T2|| : 9.0853
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 | | 0.960264 |
| 6 5 | 2 2 | 47 | | -0.243179 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.024313 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.022952 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.042876 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025842 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.2798 % / 1.0929 %
||T1||/||T2|| : 8.4765
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 | | 0.964558 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036513 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035633 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.023476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7599 %
Double Excitation Contribution (+/-): 0.2647 % / 0.9753 %
||T1||/||T2|| : 8.9242
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 | | 0.964324 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.023843 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025249 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022272
*******************************************************************************
--------------------------
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 0.5894196590 16.0389248010
2 0.7437302611 20.2379298824
3 0.8282216136 22.5370565386
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.477340972927365
@@ 3 2 -108.323030370830224
@@ 3 3 -108.238539018297558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5359 %
Double Excitation Contribution : 6.4641 %
||T1||/||T2|| : 3.8040
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 | | 0.948174 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.086296 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051127 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.135778 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.062163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.193428
Printed all double excitations greater than 0.050849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9727 %
Double Excitation Contribution : 5.0273 %
||T1||/||T2|| : 4.3464
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 | | 0.968665 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.077170 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.073219 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048255 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.071050 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194908
Printed all double excitations greater than 0.044843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0538 %
Double Excitation Contribution : 3.9462 %
||T1||/||T2|| : 4.9336
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 | | 0.975516 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050158 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070579 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.040312 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046247 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.044458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039730
*******************************************************************************
--------------------------
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 0.4942611402 13.4495297867
2 0.7245813304 19.7168609740
3 0.8134779515 22.1358610843
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.572499491667585
@@ 3 2 -108.342179301454138
@@ 3 3 -108.253282680405675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8030 %
Double Excitation Contribution (+/-): 0.1988 % / 0.9982 %
||T1||/||T2|| : 9.0853
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 | | 0.960264 |
| 7 5 | 2 2 | 47 | | -0.243179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.042876 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025842 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.024313 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027868 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.022952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.2798 % / 1.0929 %
||T1||/||T2|| : 8.4765
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 | | 0.964558 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035633 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.023476 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7599 %
Double Excitation Contribution (+/-): 0.2647 % / 0.9753 %
||T1||/||T2|| : 8.9242
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 | | 0.964324 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025249 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.023843 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022272
*******************************************************************************
--------------------------
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 0.8704256573 23.6854869858
2 0.8738272969 23.7780503098
3 1.0666657272 29.0254509253
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.196334974636713
@@ 4 2 -108.192933334968160
@@ 4 3 -108.000094904735136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1315 %
Double Excitation Contribution : 3.8685 %
||T1||/||T2|| : 4.9850
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 | | 0.692217 |
| 3 2 | 1 1 | 10 | | 0.692217 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043812 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041451 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041451 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1931 %
Double Excitation Contribution : 3.8069 %
||T1||/||T2|| : 5.0268
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 | | -0.692451 |
| 3 2 | 1 1 | 10 | | 0.692451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011638 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011638 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.016768 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.013555 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012006 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009818 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.016768 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009818 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012006 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.021673 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015134 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.032820 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.017063 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.016768 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012006 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009818 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.013555 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.016768 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012006 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009818 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.015689 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.015689 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.015689 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.015689 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.030595 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.009849 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.021673 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.032820 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015134 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.017063 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.030595 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.009849 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010182 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.029226 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.024943 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010182 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.013777 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010182 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.037889 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010150 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.030580 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.014759 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.012555 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010382 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009109 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.010382 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | -0.007991 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.037889 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.009990 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010587 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010382 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011142 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009109 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010382 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.029226 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.024943 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010182 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.013777 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.037889 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011142 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.037889 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.030580 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.014759 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.012555 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.009990 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010587 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010150 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | 0.007991 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.009990 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.009990 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.010938 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.011231 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.010943 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.008943 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.032376 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.017945 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.010938 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.011231 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008615 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010274 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008296 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008615 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.010943 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.008943 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.032376 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.017945 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010274 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008296 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008615 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008615 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013827 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013827 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.011011 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.019969 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.015140 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008407 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.009594 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.009468 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.008576 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.022676 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.015140 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.009468 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.008576 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.009594 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.011011 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.022676 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.015140 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.019969 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.015140 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.007804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8656 %
Double Excitation Contribution : 95.1344 %
||T1||/||T2|| : 0.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.212812 |
| 8 5 | 1 2 | 27 | | 0.055062 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.546482 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.727466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.044116
Printed all double excitations greater than 0.195074
*******************************************************************************
--------------------------
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 0.8566248071 23.3099467496
2 0.8750465770 23.8112286090
3 1.0475044281 28.5040454550
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.210135824801085
@@ 4 2 -108.191714054869678
@@ 4 3 -108.019256203780643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9491 %
Double Excitation Contribution (+/-): 0.1934 % / 0.8575 %
||T1||/||T2|| : 9.7034
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 | | 0.701757 |
| 3 2 | 1 1 | 10 | | 0.701757 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005544 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005544 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006841 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005502 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004179 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004863 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008504 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004927 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006044 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005111 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010155 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007353 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014993 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008044 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004863 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008504 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006044 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004927 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005502 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004179 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006841 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004195 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007947 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.008656 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007947 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004195 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.010659 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.015571 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004596 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004255 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005111 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010155 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.014993 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007353 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008044 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010659 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.015571 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004255 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004596 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008021 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.015388 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010375 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012703 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005153 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005521 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007083 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017226 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005613 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010449 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015703 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005462 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007764 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006272 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004897 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004306 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005328 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005892 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004439 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016151 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005002 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004716 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005493 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006981 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005507 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004897 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004306 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005328 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005892 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008021 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.015388 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010375 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012703 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005153 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005521 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007083 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016151 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005507 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017226 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010449 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.015703 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005462 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007764 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006272 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005002 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004716 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005493 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005613 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004439 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006981 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006129 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005738 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005438 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004380 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015678 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008692 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.006129 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.005738 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004357 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.004895 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005438 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004380 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015678 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008692 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.004895 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004357 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006684 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006684 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.006805 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006204 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008086 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005042 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004553 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005628 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004723 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.012301 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.007717 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.005628 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004723 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006204 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006805 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.012301 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.007717 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008086 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005042 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.004101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8336 %
Double Excitation Contribution (+/-): 0.2030 % / 0.9634 %
||T1||/||T2|| : 9.2051
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 | | -0.701914 |
| 3 2 | 1 1 | 10 | | 0.701914 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008047 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005819 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005819 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007119 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005756 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004399 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007119 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005805 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011100 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007647 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016038 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008614 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007119 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005756 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004399 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007119 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004699 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.008997 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.004740 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.004699 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.004740 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.004699 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005820 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004699 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011981 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016192 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.004807 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.005805 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011100 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.016038 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.007647 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.008614 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.011981 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016192 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004807 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005167 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007786 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.015590 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010031 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012555 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005167 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005432 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007013 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005167 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020070 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005692 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.010189 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.015699 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005345 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007746 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006370 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005269 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005341 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004414 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005269 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006004 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004533 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.017757 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005075 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004643 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005424 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005269 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008047 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005272 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005341 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004414 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005269 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006004 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.007786 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.015590 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010031 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.012555 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005167 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005432 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007013 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.017757 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005272 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.020070 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.010189 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.015699 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005345 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.007746 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006370 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005075 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004643 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005424 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005692 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004533 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008047 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005075 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005075 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.006117 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005875 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005163 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.015640 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.008924 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.006117 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005875 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005005 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005163 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015640 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.008924 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005005 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006877 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.006877 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007968 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.007054 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.005694 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.007708 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005350 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005293 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004827 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.014024 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.009976 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.007054 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.004827 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.005694 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.007968 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.014024 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.009976 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.007708 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005350 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.004320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0065 %
Double Excitation Contribution (+/-): 0.8095 % / 99.1839 %
||T1||/||T2|| : 0.0081
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 | | -0.005706 |
| 3 2 | 1 1 | 10 | | 0.005706 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.555779 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.741404 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.202721 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.202721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.001618
Printed all double excitations greater than 0.199993
*******************************************************************************
--------------------------
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 0.6239082449 16.9774069644
2 0.7015346753 19.0897295855
3 0.7376618224 20.0727992663
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.442852386970685
@@ 5 2 -108.365225956617934
@@ 5 3 -108.329098809495704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6279 %
Double Excitation Contribution : 3.3721 %
||T1||/||T2|| : 5.3530
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 | | -0.676788 |
| 7 3 | 1 1 | 51 | | 0.676788 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.060297 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.060297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196599
Printed all double excitations greater than 0.036727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4089 %
Double Excitation Contribution : 4.5911 %
||T1||/||T2|| : 4.5587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.651151 |
| 5 1 | 1 3 | 29 | | 0.469099 |
| 6 2 | 1 1 | 43 | | 0.381358 |
| 7 3 | 1 1 | 51 | | 0.381358 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.066144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2167 %
Double Excitation Contribution : 5.7833 %
||T1||/||T2|| : 4.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.475710 |
| 1 5 | 2 2 | 73 | | 0.263496 |
| 5 1 | 1 3 | 29 | | 0.784327 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.059561 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.063285 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.063641 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.052238 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.063641 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.052238 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.051900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194131
Printed all double excitations greater than 0.048097
*******************************************************************************
--------------------------
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 0.5368931058 14.6096045818
2 0.5785009557 15.7418117724
3 0.6731662231 18.3177847352
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.529867526087671
@@ 5 2 -108.488259676156801
@@ 5 3 -108.393594408746537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4112 %
Double Excitation Contribution (+/-): 0.1460 % / 0.4427 %
||T1||/||T2|| : 12.9939
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 | | 0.662291 |
| 6 2 | 2 1 | 44 | | -0.220228 |
| 7 3 | 1 1 | 51 | | 0.662291 |
| 7 3 | 2 1 | 52 | | -0.220228 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004160 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004160 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009034 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003669 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003767 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004802 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006395 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003435 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003950 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003677 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.003526 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004507 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006770 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003192 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004714 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003192 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012061 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003846 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003352 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008040 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003502 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003405 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003950 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003677 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003767 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004802 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003352 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008040 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.003526 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004507 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006770 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003192 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004714 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003192 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003502 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005442 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009034 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005201 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004379 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003729 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003281 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008723 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003669 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003607 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012061 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003846 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003405 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006395 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003435 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004185 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004647 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004185 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004647 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003241 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009446 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004069 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009446 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004069 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003998 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003998 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008622 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003763 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003145 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003158 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005201 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005430 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004031 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003945 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003089 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003515 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003295 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.003680 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008622 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003145 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003893 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003659 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004330 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006168 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004403 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003443 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004870 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007639 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003655 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009658 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004086 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007062 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003659 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005347 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009658 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004086 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003084 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003241 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009446 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004069 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009446 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004069 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003998 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003998 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003763 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003158 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005201 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005430 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004031 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003945 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003089 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003515 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003295 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008622 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.003680 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008622 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003145 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003145 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009658 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004086 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003893 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007062 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009658 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003659 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003659 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004330 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006168 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004403 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003443 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004870 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.007639 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003655 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004086 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005347 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003084 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003950 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003950 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005442 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008723 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005201 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004379 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003729 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003281 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3763 %
Double Excitation Contribution (+/-): 0.1171 % / 0.5066 %
||T1||/||T2|| : 12.6227
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 | | 0.674921 |
| 7 3 | 1 1 | 51 | | -0.674921 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.006419 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011227 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004464 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006144 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005658 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007368 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005394 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004401 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005340 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003965 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003235 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003272 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003927 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003881 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004935 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008110 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005089 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003438 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012441 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003892 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004091 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006739 |
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003283 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003436 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004229 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003259 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003272 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003927 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.003881 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.006144 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005658 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004091 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.006739 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003235 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.004935 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.008110 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005089 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003438 |
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | 0.003283 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006992 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.006419 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007368 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003649 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005394 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004401 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004229 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003259 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011227 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004001 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004464 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012441 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.003892 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003436 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005340 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003965 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004047 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004047 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003335 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009687 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004302 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005422 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003897 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003954 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003824 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003387 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005253 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005624 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004264 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004122 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003660 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003283 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004119 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008634 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003290 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003882 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005563 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003304 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003659 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004602 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007494 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003305 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005107 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003180 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004910 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.007884 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003747 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009449 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004026 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003637 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005175 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003335 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005422 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003897 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009687 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004302 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003954 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.003824 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003387 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005253 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005624 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004264 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004122 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003660 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003283 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004119 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008634 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003290 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003637 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003882 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005563 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003304 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009449 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003659 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.004602 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.007494 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003305 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005107 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003180 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.004910 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.007884 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003747 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004026 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005175 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004139 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005616 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.005835 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003184 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004796 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003491 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006344 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004139 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005616 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.005835 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006992 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003184 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004001 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003649 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004796 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003491 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.1727 % / 0.7503 %
||T1||/||T2|| : 10.3605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.581394 |
| 1 5 | 2 2 | 73 | | 0.258242 |
| 5 1 | 1 3 | 29 | | 0.737804 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.019777 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.019777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019215
*******************************************************************************
--------------------------
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 0.5105616875 13.8930902402
2 0.7820802635 21.2814865338
3 0.8841540731 24.0590561830
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.556198944438350
@@ 6 2 -108.284680368369322
@@ 6 3 -108.182606558827260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9261 %
Double Excitation Contribution : 5.0739 %
||T1||/||T2|| : 4.3253
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 | | 0.950454 |
| 6 1 | 2 3 | 18 | | -0.195282 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.113232 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072592 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.055161 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.045099 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.050335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5696 %
Double Excitation Contribution : 5.4304 %
||T1||/||T2|| : 4.1731
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 | | 0.965745 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.050067 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.050535 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.076372 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.078538 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052248 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.059587 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.058042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4420 %
Double Excitation Contribution : 4.5580 %
||T1||/||T2|| : 4.5760
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 | | 0.969113 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048475 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.057074 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048708 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.072993 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047217 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.060357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042699
*******************************************************************************
--------------------------
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 0.4558861661 12.4052936206
2 0.7714632590 20.9925831434
3 0.8749433321 23.8084191721
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.610874465834229
@@ 6 2 -108.295297372935281
@@ 6 3 -108.191817299780894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9101 %
Double Excitation Contribution (+/-): 0.2135 % / 0.8765 %
||T1||/||T2|| : 9.5263
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 | | 0.961217 |
| 6 1 | 2 3 | 18 | | -0.244090 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.021872 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.039402 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024276 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.023226 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.021455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5224 %
Double Excitation Contribution (+/-): 0.2065 % / 1.2711 %
||T1||/||T2|| : 8.1656
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 | | 0.973269 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024568 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.024994 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.039140 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.038716 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.025062 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.034206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6184 %
Double Excitation Contribution (+/-): 0.2750 % / 1.1065 %
||T1||/||T2|| : 8.4487
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 | | 0.975177 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029684 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024637 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.026343 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028169 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.031516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023508
*******************************************************************************
--------------------------
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 0.5105616875 13.8930902402
2 0.7820802635 21.2814865338
3 0.8841540731 24.0590561830
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.556198944438350
@@ 7 2 -108.284680368369322
@@ 7 3 -108.182606558827260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9261 %
Double Excitation Contribution : 5.0739 %
||T1||/||T2|| : 4.3253
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 | | 0.950454 |
| 7 1 | 2 3 | 18 | | -0.195282 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072592 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.113232 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.045099 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.055161 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.050335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5696 %
Double Excitation Contribution : 5.4304 %
||T1||/||T2|| : 4.1731
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 | | 0.965745 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.050535 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.050067 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.078538 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.076372 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.052248 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.059587 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.058042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4420 %
Double Excitation Contribution : 4.5580 %
||T1||/||T2|| : 4.5760
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 | | 0.969113 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.048475 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047217 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.060357 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048708 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.057074 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.072993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195389
Printed all double excitations greater than 0.042699
*******************************************************************************
--------------------------
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 0.4558861661 12.4052936206
2 0.7714632590 20.9925831434
3 0.8749433321 23.8084191721
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.610874465834229
@@ 7 2 -108.295297372935281
@@ 7 3 -108.191817299780922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9101 %
Double Excitation Contribution (+/-): 0.2135 % / 0.8765 %
||T1||/||T2|| : 9.5263
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 | | 0.961217 |
| 7 1 | 2 3 | 18 | | -0.244090 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.021455 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.039402 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.021872 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024276 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.023226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198907
Printed all double excitations greater than 0.020880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5224 %
Double Excitation Contribution (+/-): 0.2065 % / 1.2711 %
||T1||/||T2|| : 8.1656
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 | | 0.973269 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.024994 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024568 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.038716 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.039140 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.025062 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.034206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6184 %
Double Excitation Contribution (+/-): 0.2750 % / 1.1065 %
||T1||/||T2|| : 8.4487
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 | | 0.975177 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028169 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.031516 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024637 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029684 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.026343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023508
*******************************************************************************
--------------------------
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 0.6141018240 16.7105606772
2 0.6239082449 16.9774069643
3 1.1243086589 30.5939948874
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.452658807883807
@@ 8 2 -108.442852386971381
@@ 8 3 -107.942451973011728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6020 %
Double Excitation Contribution : 2.3980 %
||T1||/||T2|| : 6.3797
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 | | -0.676199 |
| 7 2 | 1 1 | 10 | | 0.676199 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010508 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010973 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.006205 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011786 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007391 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.010676 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009410 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017356 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009410 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.012708 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009344 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008111 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010973 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.006205 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011786 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017356 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009410 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007391 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.010676 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009410 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.012708 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010508 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009344 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008111 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007832 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007832 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006657 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019145 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008559 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019145 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008559 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007259 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007259 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007857 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008311 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010112 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011429 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008455 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008206 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006479 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007439 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006299 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017498 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.006345 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.017498 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006408 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006408 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010974 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010974 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007429 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.019630 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008278 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007429 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011208 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.019630 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008278 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006657 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019145 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008559 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019145 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008559 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007259 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007259 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017498 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007857 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006408 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008311 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010112 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011429 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008455 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008206 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006479 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007439 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006299 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.006345 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.017498 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006408 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010974 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010974 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.019630 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007429 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.019630 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008278 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007429 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008278 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011208 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010973 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | -0.006205 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014505 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009605 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009410 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006246 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006652 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006399 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017229 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.011786 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010443 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007279 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009037 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010854 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007695 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006410 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.022458 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013299 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011447 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.012708 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.012788 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016285 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009410 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006706 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013429 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | -0.006205 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017229 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.011786 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010443 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007279 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014505 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009605 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009410 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010973 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.022458 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016285 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009410 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006706 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006652 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010854 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007695 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.012788 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009037 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006410 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013299 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011447 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.012708 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013429 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006246 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.006194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6279 %
Double Excitation Contribution : 3.3721 %
||T1||/||T2|| : 5.3530
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 | | 0.676788 |
| 7 2 | 1 1 | 10 | | 0.676788 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060297 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196599
Printed all double excitations greater than 0.036727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8473 %
Double Excitation Contribution : 6.1527 %
||T1||/||T2|| : 3.9055
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 | | 0.662938 |
| 7 2 | 2 1 | 11 | | -0.662974 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.053778 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.050160 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.053775 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.050158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.193750
Printed all double excitations greater than 0.049609
*******************************************************************************
--------------------------
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 0.5785015185 15.7418270870
2 0.6096699734 16.5899638876
3 1.0704680146 29.1289164304
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.488259113356079
@@ 8 2 -108.457090658488170
@@ 8 3 -107.996292617269262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3763 %
Double Excitation Contribution (+/-): 0.1171 % / 0.5066 %
||T1||/||T2|| : 12.6229
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 | | 0.674919 |
| 7 2 | 1 1 | 10 | | 0.674919 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004322 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004830 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003927 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005123 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.003799 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006669 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003999 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003927 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006992 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.003799 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006669 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004001 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005123 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004322 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003650 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004830 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003999 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004047 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004047 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003336 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009686 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004302 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005422 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003897 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003953 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003826 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003387 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005255 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005623 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004263 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004122 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003661 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003283 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008636 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004117 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003292 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004605 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007492 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003302 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005105 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003882 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003637 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005562 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003179 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004910 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.007883 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003747 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003492 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003305 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003660 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005174 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009449 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004026 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003336 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005422 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003897 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009686 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004302 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003953 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008636 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003826 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003292 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003387 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005255 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005623 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004263 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004122 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003661 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003283 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004117 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003882 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005562 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003305 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003637 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003492 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009449 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004026 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003660 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004605 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.007492 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003302 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005105 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003179 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004910 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.007883 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003747 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005174 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004140 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005615 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003881 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.007034 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004595 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004797 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003283 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | 0.003254 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004938 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008110 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005839 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005089 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003437 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005339 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003965 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003235 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.011825 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.006142 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005659 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006343 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006153 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003271 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006063 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004088 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006741 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004938 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008110 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005839 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005089 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003437 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006992 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.007034 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004595 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004001 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004797 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003271 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004140 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005615 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003881 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.011825 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006063 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003283 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005339 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003965 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006153 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003650 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003235 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.006142 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005659 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006343 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004088 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006741 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | 0.003254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9989 %
Double Excitation Contribution (+/-): 0.1444 % / 0.8567 %
||T1||/||T2|| : 9.9441
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 | | 0.680508 |
| 7 2 | 1 1 | 10 | | -0.680508 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030784 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.6414 %
Double Excitation Contribution (+/-): 0.8125 % / 86.5461 %
||T1||/||T2|| : 0.3804
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 | | 0.314443 |
| 8 1 | 1 3 | 7 | | -0.128233 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.615987 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.615992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.071110
Printed all double excitations greater than 0.186932
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 : -109.0667606318936009
Iter. 1: Coupled cluster CC3 energy : -109.0786891885867078
Iter. 2: Coupled cluster CC3 energy : -109.0785766219625827
Iter. 3: Coupled cluster CC3 energy : -109.0788409899969196
Iter. 4: Coupled cluster CC3 energy : -109.0788437776909916
Iter. 5: Coupled cluster CC3 energy : -109.0788438925766570
Iter. 6: Coupled cluster CC3 energy : -109.0788442338002966
Iter. 7: Coupled cluster CC3 energy : -109.0788443886598458
Iter. 8: Coupled cluster CC3 energy : -109.0788443898138809
CC3 energy converged to within 0.10D-07 is -109.078844389814
Final 2-norm of the CC vector function: 7.12113824D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0667606319
Total CC3 energy: -109.0788443898
+--------------------------------------------+
! 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= 0.823587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7167602968 19.5040398234
2 0.7706590440 20.9706993405
3 0.8207565276 22.3339212141
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.362084092986322
@@ 1 2 -108.308185345836733
@@ 1 3 -108.258087862260268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2900 %
Double Excitation Contribution : 6.7100 %
||T1||/||T2|| : 3.7287
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 | | 0.941983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.064006 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090522 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056494 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090522 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193173
Printed all double excitations greater than 0.051807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5026 %
Double Excitation Contribution : 5.4974 %
||T1||/||T2|| : 4.1462
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 | | 0.504561 |
| 2 2 | 1 1 | 40 | | -0.242996 |
| 3 3 | 1 1 | 47 | | -0.242996 |
| 5 5 | 1 2 | 68 | | 0.735691 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.062177 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067555 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.047426 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.052862 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.052862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6723 %
Double Excitation Contribution : 8.3277 %
||T1||/||T2|| : 3.3179
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 | | 0.762904 |
| 5 5 | 1 2 | 68 | | -0.563916 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.060491 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.086734 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.086734 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.089462 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.089462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191491
Printed all double excitations greater than 0.057715
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= 0.820757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716757 19.503947
2 0.770659 20.970698
3 0.820753 22.333826
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.258091350623502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2899 %
Double Excitation Contribution : 6.7101 %
||T1||/||T2|| : 3.7287
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 | | 0.941982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.064006 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090522 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056494 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090522 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193173
Printed all double excitations greater than 0.051808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5026 %
Double Excitation Contribution : 5.4974 %
||T1||/||T2|| : 4.1462
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 | | 0.504550 |
| 2 2 | 1 1 | 40 | | -0.242997 |
| 3 3 | 1 1 | 47 | | -0.242997 |
| 5 5 | 1 2 | 68 | | 0.735693 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.062178 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067555 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.047426 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.052862 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.052862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6724 %
Double Excitation Contribution : 8.3276 %
||T1||/||T2|| : 3.3179
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 | | 0.762913 |
| 5 5 | 1 2 | 68 | | -0.563904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | -0.060491 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.086733 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.086733 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.089463 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.089463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.191491
Printed all double excitations greater than 0.057715
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= 0.770659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716778 19.504519
2 0.770686 20.971423
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.308158740462815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3179 %
Double Excitation Contribution : 6.6821 %
||T1||/||T2|| : 3.7370
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 | | 0.942126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063764 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090268 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056430 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090268 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.193202
Printed all double excitations greater than 0.051699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5187 %
Double Excitation Contribution : 5.4813 %
||T1||/||T2|| : 4.1526
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 | | 0.504534 |
| 2 2 | 1 1 | 40 | | -0.242956 |
| 3 3 | 1 1 | 47 | | -0.242956 |
| 5 5 | 1 2 | 68 | | 0.735785 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.062045 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067432 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | -0.047332 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.052717 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.052717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194441
Printed all double excitations greater than 0.046824
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716797 19.505047
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.362047081059174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3458 %
Double Excitation Contribution : 6.6542 %
||T1||/||T2|| : 3.7454
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 | | 0.942274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063532 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.090016 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.056363 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.090016 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.056363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051592
--------------------------
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= 0.820209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6514749016 17.7275338518
2 0.7238434896 19.6967833040
3 0.8176875845 22.2504110268
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.427369488167784
@@ 1 2 -108.355000900191698
@@ 1 3 -108.261156805267660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution (+/-): 0.3633 % / 0.9796 %
||T1||/||T2|| : 8.5712
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 | | 0.898826 |
| 5 5 | 1 2 | 68 | | 0.341947 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035350 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4123 %
Double Excitation Contribution (+/-): 0.2909 % / 1.2969 %
||T1||/||T2|| : 7.8729
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 | | -0.342842 |
| 1 1 | 2 3 | 28 | | 0.632414 |
| 5 5 | 1 2 | 68 | | 0.676427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025680 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.029567 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.025503 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.025503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2101 %
Double Excitation Contribution (+/-): 0.6177 % / 2.1722 %
||T1||/||T2|| : 5.9029
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 | | 0.735861 |
| 5 5 | 1 2 | 68 | | -0.601761 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.041361 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048300 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048300 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.042238 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.042238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033406
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= 0.817688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651472 17.727451
2 0.723839 19.696660
3 0.817677 22.250116
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.261167648276938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution (+/-): 0.3633 % / 0.9796 %
||T1||/||T2|| : 8.5711
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 | | 0.898838 |
| 5 5 | 1 2 | 68 | | 0.341920 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035351 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4123 %
Double Excitation Contribution (+/-): 0.2909 % / 1.2969 %
||T1||/||T2|| : 7.8729
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 | | -0.342816 |
| 1 1 | 2 3 | 28 | | 0.632404 |
| 5 5 | 1 2 | 68 | | 0.676450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025679 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.029567 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.025502 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.025502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2102 %
Double Excitation Contribution (+/-): 0.6177 % / 2.1721 %
||T1||/||T2|| : 5.9029
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 | | 0.735876 |
| 5 5 | 1 2 | 68 | | -0.601746 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | -0.041362 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.048299 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.048299 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.042239 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.042239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033406
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= 0.723839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651506 17.728380
2 0.723848 19.696910
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.354996247679978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6646 %
Double Excitation Contribution (+/-): 0.3610 % / 0.9745 %
||T1||/||T2|| : 8.5955
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 | | 0.898971 |
| 5 5 | 1 2 | 68 | | 0.341752 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035220 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4226 %
Double Excitation Contribution (+/-): 0.2888 % / 1.2886 %
||T1||/||T2|| : 7.8990
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 | | -0.342855 |
| 1 1 | 2 3 | 28 | | 0.632365 |
| 5 5 | 1 2 | 68 | | 0.676544 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025565 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.029399 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.025372 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.025372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025119
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651535 17.729178
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.427309048593671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6704 %
Double Excitation Contribution (+/-): 0.3592 % / 0.9704 %
||T1||/||T2|| : 8.6145
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 | | 0.899040 |
| 5 5 | 1 2 | 68 | | 0.341676 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035117 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198666
Printed all double excitations greater than 0.023062
*******************************************************************************
--------------------------
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= 0.828222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5874082519 15.9841916297
2 0.7417899189 20.1851304876
3 0.8228556519 22.3910412945
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.491436137946195
@@ 2 2 -108.337054470865553
@@ 2 3 -108.255988737866915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.938109 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.161624 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069809 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103940 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.060706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6177 %
Double Excitation Contribution : 6.3823 %
||T1||/||T2|| : 3.8299
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 | | 0.962159 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090388 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082487 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052729 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.085736 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193512
Printed all double excitations greater than 0.050527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0886 %
Double Excitation Contribution : 4.9114 %
||T1||/||T2|| : 4.4001
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 | | 0.970966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.046392 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080293 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058540 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054564 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044323
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= 0.822856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587411 15.984262
2 0.741788 20.185070
3 0.822865 22.391301
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.255979197626033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6368 %
Double Excitation Contribution : 8.3632 %
||T1||/||T2|| : 3.3101
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 | | 0.938109 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.161624 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069809 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103939 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.060706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6178 %
Double Excitation Contribution : 6.3822 %
||T1||/||T2|| : 3.8300
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 | | 0.962158 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090386 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082486 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052729 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.085735 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193513
Printed all double excitations greater than 0.050526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0900 %
Double Excitation Contribution : 4.9100 %
||T1||/||T2|| : 4.4008
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 | | 0.970973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | -0.046380 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.080278 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058528 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054554 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044317
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= 0.741788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587482 15.986191
2 0.741810 20.185685
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.337034087371379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3213
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 | | 0.938397 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.160945 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069676 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.103442 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.060453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6577 %
Double Excitation Contribution : 6.3423 %
||T1||/||T2|| : 3.8428
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 | | 0.962368 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.089953 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.082169 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052640 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.085382 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050368
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587609 15.989668
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587609 15.989666
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.491234950165747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7742 %
Double Excitation Contribution : 8.2258 %
||T1||/||T2|| : 3.3402
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 | | 0.938879 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.159802 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.069435 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.102642 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.059989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057361
*******************************************************************************
--------------------------
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= 0.813478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4939909204 13.4421767313
2 0.7234023781 19.6847800492
3 0.8089917733 22.0137859665
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.584853469412323
@@ 2 2 -108.355442011700305
@@ 2 3 -108.269852616494234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5168 %
Double Excitation Contribution (+/-): 0.2414 % / 1.2418 %
||T1||/||T2|| : 8.1499
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 | | 0.958609 |
| 6 5 | 2 2 | 47 | | -0.244042 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027865 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.027159 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.051186 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.029102 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2733 %
Double Excitation Contribution (+/-): 0.3544 % / 1.3723 %
||T1||/||T2|| : 7.5441
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 | | 0.200709 |
| 2 1 | 1 3 | 15 | | 0.961596 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042134 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4356 %
Double Excitation Contribution (+/-): 0.3365 % / 1.2279 %
||T1||/||T2|| : 7.9324
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 | | 0.963221 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.027349 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029472 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.025734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025015
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= 0.808992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493987 13.442065
2 0.723394 19.684549
3 0.808990 22.013745
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.269854110287241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5168 %
Double Excitation Contribution (+/-): 0.2414 % / 1.2418 %
||T1||/||T2|| : 8.1499
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 | | 0.958609 |
| 6 5 | 2 2 | 47 | | -0.244041 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027865 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.027159 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.051186 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.029103 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2733 %
Double Excitation Contribution (+/-): 0.3544 % / 1.3723 %
||T1||/||T2|| : 7.5441
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 | | 0.200685 |
| 2 1 | 1 3 | 15 | | 0.961601 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042134 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4356 %
Double Excitation Contribution (+/-): 0.3365 % / 1.2279 %
||T1||/||T2|| : 7.9324
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 | | 0.963224 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.027349 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.029472 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.025734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025015
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= 0.723394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494038 13.443460
2 0.723406 19.684873
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.355438578068174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5243 %
Double Excitation Contribution (+/-): 0.2403 % / 1.2354 %
||T1||/||T2|| : 8.1709
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 | | 0.958666 |
| 6 5 | 2 2 | 47 | | -0.243964 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027761 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.027044 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.050979 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.029045 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2833 %
Double Excitation Contribution (+/-): 0.3522 % / 1.3645 %
||T1||/||T2|| : 7.5665
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 | | 0.200609 |
| 2 1 | 1 3 | 15 | | 0.961682 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026591 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041984 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026205
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494168 13.446987
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494168 13.446990
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 -108.584676595379662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5422 %
Double Excitation Contribution (+/-): 0.2378 % / 1.2199 %
||T1||/||T2|| : 8.2218
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 | | 0.958799 |
| 6 5 | 2 2 | 47 | | -0.243779 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027519 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.026778 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.050459 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028891 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
*******************************************************************************
--------------------------
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= 0.828222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5874082519 15.9841916297
2 0.7417899189 20.1851304876
3 0.8228556519 22.3910412945
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.491436137946195
@@ 3 2 -108.337054470865567
@@ 3 3 -108.255988737866915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6367 %
Double Excitation Contribution : 8.3633 %
||T1||/||T2|| : 3.3101
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 | | 0.938109 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103940 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.161624 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069809 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.060706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6177 %
Double Excitation Contribution : 6.3823 %
||T1||/||T2|| : 3.8299
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 | | 0.962159 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090388 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.085736 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053260 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082487 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193512
Printed all double excitations greater than 0.050527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0886 %
Double Excitation Contribution : 4.9114 %
||T1||/||T2|| : 4.4001
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 | | 0.970966 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058540 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080293 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.046392 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054564 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044323
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= 0.822856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587411 15.984262
2 0.741788 20.185070
3 0.822865 22.391301
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.255979197626033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6368 %
Double Excitation Contribution : 8.3632 %
||T1||/||T2|| : 3.3101
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 | | 0.938109 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103939 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.161624 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069809 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.060706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6178 %
Double Excitation Contribution : 6.3822 %
||T1||/||T2|| : 3.8300
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 | | 0.962158 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.090386 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.085735 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053260 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082486 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193513
Printed all double excitations greater than 0.050526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0900 %
Double Excitation Contribution : 4.9100 %
||T1||/||T2|| : 4.4008
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 | | 0.970973 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058528 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.080278 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | -0.046380 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054554 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195028
Printed all double excitations greater than 0.044317
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= 0.741788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587482 15.986191
2 0.741810 20.185685
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.337034087371407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6884 %
Double Excitation Contribution : 8.3116 %
||T1||/||T2|| : 3.3213
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 | | 0.938397 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.103442 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.160945 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069676 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.060453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6577 %
Double Excitation Contribution : 6.3423 %
||T1||/||T2|| : 3.8428
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 | | 0.962368 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.089953 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.085382 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053162 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.082169 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050368
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587609 15.989668
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587609 15.989666
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.491234950165747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7742 %
Double Excitation Contribution : 8.2258 %
||T1||/||T2|| : 3.3402
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 | | 0.938879 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.102642 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.159802 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.069435 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.059989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057361
*******************************************************************************
--------------------------
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= 0.813478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4939909204 13.4421767313
2 0.7234023781 19.6847800492
3 0.8089917733 22.0137859665
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.584853469412323
@@ 3 2 -108.355442011700333
@@ 3 3 -108.269852616494234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5168 %
Double Excitation Contribution (+/-): 0.2414 % / 1.2418 %
||T1||/||T2|| : 8.1499
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 | | 0.958609 |
| 7 5 | 2 2 | 47 | | -0.244042 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.051186 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.029102 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027865 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032162 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.027159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2733 %
Double Excitation Contribution (+/-): 0.3544 % / 1.3723 %
||T1||/||T2|| : 7.5441
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 | | 0.200709 |
| 3 1 | 1 3 | 15 | | 0.961596 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041341 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4356 %
Double Excitation Contribution (+/-): 0.3365 % / 1.2279 %
||T1||/||T2|| : 7.9324
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 | | 0.963221 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029472 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.027349 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.025734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025015
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= 0.808992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493987 13.442065
2 0.723394 19.684549
3 0.808990 22.013745
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.269854110287227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5168 %
Double Excitation Contribution (+/-): 0.2414 % / 1.2418 %
||T1||/||T2|| : 8.1499
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 | | 0.958609 |
| 7 5 | 2 2 | 47 | | -0.244041 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.051186 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.029103 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027865 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032162 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.027159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2733 %
Double Excitation Contribution (+/-): 0.3544 % / 1.3723 %
||T1||/||T2|| : 7.5441
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 | | 0.200685 |
| 3 1 | 1 3 | 15 | | 0.961601 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026725 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041342 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4356 %
Double Excitation Contribution (+/-): 0.3365 % / 1.2279 %
||T1||/||T2|| : 7.9324
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 | | 0.963224 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.029472 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.027349 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.032654 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.025734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025015
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= 0.723394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494038 13.443460
2 0.723406 19.684873
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.355438578068188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5243 %
Double Excitation Contribution (+/-): 0.2403 % / 1.2354 %
||T1||/||T2|| : 8.1709
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 | | 0.958666 |
| 7 5 | 2 2 | 47 | | -0.243964 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.050979 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.029045 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027761 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032024 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.027044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2833 %
Double Excitation Contribution (+/-): 0.3522 % / 1.3645 %
||T1||/||T2|| : 7.5665
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 | | 0.200609 |
| 3 1 | 1 3 | 15 | | 0.961682 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | 0.026591 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.041189 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.041984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026205
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494168 13.446987
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494168 13.446990
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 -108.584676595379662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5422 %
Double Excitation Contribution (+/-): 0.2378 % / 1.2199 %
||T1||/||T2|| : 8.2218
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 | | 0.958799 |
| 7 5 | 2 2 | 47 | | -0.243779 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.050459 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028891 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027519 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031711 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.026778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
*******************************************************************************
--------------------------
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= 1.066666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8653607882 23.5476648888
2 0.8687435485 23.6397144784
3 0.9650754128 26.2610378498
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.213483601583107
@@ 4 2 -108.210100841304580
@@ 4 3 -108.113768976995928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2242 %
Double Excitation Contribution : 4.7758 %
||T1||/||T2|| : 4.4653
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 | | 0.688966 |
| 3 2 | 1 1 | 10 | | 0.688966 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048944 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047152 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047152 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195166
Printed all double excitations greater than 0.043707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2190 %
Double Excitation Contribution : 4.7810 %
||T1||/||T2|| : 4.4627
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 | | -0.688955 |
| 3 2 | 1 1 | 10 | | 0.688955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011742 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011742 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.017821 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015522 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012560 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009883 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017821 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009883 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012560 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023272 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015943 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039977 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.019973 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017821 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012560 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009883 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015522 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017821 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012560 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009883 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016933 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.016933 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.016933 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.016933 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.037342 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011519 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023272 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039977 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015943 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.019973 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.037342 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011519 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010951 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.033400 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.029104 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010951 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014365 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010951 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043419 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010208 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.034690 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.015950 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.013389 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.011004 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009385 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.011004 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.043419 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010539 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010933 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.011004 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011998 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009385 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.011004 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.033400 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.029104 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010951 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014365 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.043419 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011998 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.043419 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.034690 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.015950 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.013389 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010539 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010933 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010208 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010539 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010539 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.012973 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.012447 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.011519 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009372 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.040312 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.021277 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.012973 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.012447 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008959 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010846 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008760 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008959 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.011519 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009372 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.040312 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.021277 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010846 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008760 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008959 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008959 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013957 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013957 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013554 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.022372 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016180 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008961 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.011360 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.010695 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.010050 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.025845 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016180 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.010695 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010050 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.011360 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013554 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.025845 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016180 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.022372 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016180 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.008746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7444 %
Double Excitation Contribution : 98.2556 %
||T1||/||T2|| : 0.1332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.123086 |
| 8 5 | 1 2 | 27 | | 0.044779 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.520263 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.765446 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.200107 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.200107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.026415
Printed all double excitations greater than 0.198248
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= 0.965075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865541 23.552576
2 0.868927 23.644693
3 0.967790 26.334905
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= 0.967790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865538 23.552481
2 0.868923 23.644596
3 0.967720 26.332999
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.111124457435764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2560 %
Double Excitation Contribution : 4.7440 %
||T1||/||T2|| : 4.4810
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 | | 0.689080 |
| 3 2 | 1 1 | 10 | | 0.689080 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048761 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046972 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046972 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195198
Printed all double excitations greater than 0.043561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2541 %
Double Excitation Contribution : 4.7459 %
||T1||/||T2|| : 4.4801
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 | | -0.689081 |
| 3 2 | 1 1 | 10 | | 0.689081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011741 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011741 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.017799 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015460 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012546 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009884 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017799 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009884 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012546 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023232 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015928 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039647 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.019867 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017799 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012546 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009884 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015460 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017799 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012546 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009884 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016905 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.016905 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.016905 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.016905 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.037094 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011478 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023232 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039647 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015928 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.019867 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.037094 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011478 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010926 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.033240 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.028956 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010926 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014358 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010926 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043244 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010206 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.034540 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.015918 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.013367 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010992 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009377 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.010992 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.043244 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010522 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010934 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010992 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011987 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009377 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010992 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.033240 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.028956 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010926 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014358 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.043244 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011987 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.043244 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.034540 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.015918 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.013367 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010522 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010934 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010206 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010522 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010522 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.012915 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.012416 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.011508 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009365 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.039962 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.021157 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.012915 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.012416 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008952 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010838 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008750 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008952 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.011508 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009365 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.039962 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.021157 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010838 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008750 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008952 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008952 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013956 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013956 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013465 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.022318 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016167 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008953 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.011320 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.010664 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.010007 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.025769 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016167 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.010664 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.010007 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.011320 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013465 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.025769 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016167 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.022318 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016167 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.008714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7849 %
Double Excitation Contribution : 98.2151 %
||T1||/||T2|| : 0.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | -0.124587 |
| 8 5 | 1 2 | 27 | | 0.045133 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.521869 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.763729 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | -0.200338 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | -0.200338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.026720
Printed all double excitations greater than 0.198207
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= 0.868923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865705 23.557039
2 0.869091 23.649174
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= 0.869091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865705 23.557034
2 0.869091 23.649168
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.209753422524258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2841 %
Double Excitation Contribution : 4.7159 %
||T1||/||T2|| : 4.4950
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 | | 0.689181 |
| 3 2 | 1 1 | 10 | | 0.689181 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048602 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046815 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046815 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2849 %
Double Excitation Contribution : 4.7151 %
||T1||/||T2|| : 4.4954
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 | | -0.689192 |
| 3 2 | 1 1 | 10 | | 0.689192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | 0.011740 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | -0.011740 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | -0.017780 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.015402 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | -0.012532 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009884 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | 0.017780 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | -0.009884 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | 0.012532 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | 0.023194 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | -0.015913 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | 0.039368 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | -0.019778 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | -0.017780 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | -0.012532 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | 0.009884 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.015402 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | -0.017780 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | -0.012532 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009884 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.016880 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.016880 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.016880 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.016880 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.036880 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011443 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | -0.023194 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | -0.039368 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | 0.015913 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | 0.019778 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.036880 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011443 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | -0.010904 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.033097 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.028823 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | -0.010904 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.014351 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | 0.010904 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043087 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | -0.010205 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.034403 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.015890 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.013346 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | -0.010982 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.009371 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | -0.010982 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.043087 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | -0.010507 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | -0.010934 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | 0.010982 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | -0.011977 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.009371 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | -0.010982 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.033097 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.028823 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | -0.010904 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.014351 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.043087 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | 0.011977 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.043087 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.034403 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.015890 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | 0.013346 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.010507 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | 0.010934 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | 0.010205 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | 0.010507 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | -0.010507 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | -0.012865 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.012390 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | -0.011496 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | 0.009356 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | -0.039661 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | 0.021054 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | 0.012865 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.012390 |
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | -0.008946 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010828 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | 0.008740 |
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | -0.008946 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | 0.011496 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | -0.009356 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | 0.039661 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | -0.021054 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010828 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | -0.008740 |
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | -0.008946 |
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | 0.008946 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | 0.013955 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | -0.013955 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | -0.013392 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.022268 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | 0.016153 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.008944 |
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | -0.011281 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | -0.010641 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.009969 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.025699 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | 0.016153 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | 0.010641 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.009969 |
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | 0.011281 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | 0.013392 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | 0.025699 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | -0.016153 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | 0.022268 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | -0.016153 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.008944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195228
Printed all double excitations greater than 0.008686
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.865705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.865709 23.557147
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.213135129680524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2841 %
Double Excitation Contribution : 4.7159 %
||T1||/||T2|| : 4.4950
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 | | 0.689181 |
| 3 2 | 1 1 | 10 | | 0.689181 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048602 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046815 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046815 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195227
Printed all double excitations greater than 0.043432
*******************************************************************************
--------------------------
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= 1.047504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8521224126 23.1874303630
2 0.8701212596 23.6772039051
3 0.9421912408 25.6383278523
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.226721977220990
@@ 4 2 -108.208723130182761
@@ 4 3 -108.136653149025904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6723 %
Double Excitation Contribution (+/-): 0.2437 % / 1.0841 %
||T1||/||T2|| : 8.6207
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 | | 0.700818 |
| 3 2 | 1 1 | 10 | | 0.700818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005599 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005599 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007286 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006768 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004890 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005175 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009070 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006352 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005605 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010950 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007774 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.018043 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009314 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005175 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009070 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006352 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006768 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004890 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007286 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008728 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009547 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008728 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013300 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.019047 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005596 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005250 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005605 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010950 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018043 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007774 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009314 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013300 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.019047 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005250 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005596 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.009042 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017617 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012403 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014746 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005547 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005763 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007398 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019967 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005678 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012189 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017761 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006104 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008378 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006711 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005082 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004850 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005671 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006125 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004792 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018618 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005287 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004939 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007468 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005912 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005082 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004850 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005671 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006125 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.009042 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017617 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012403 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014746 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005547 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005763 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007398 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018618 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005912 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019967 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012189 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017761 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006104 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008378 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006711 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005287 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004939 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005678 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004792 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007468 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007289 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006285 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005758 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004619 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019115 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010150 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007289 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006285 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005171 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005758 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004619 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019115 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010150 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005171 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006766 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006766 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007723 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007630 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008726 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005280 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004857 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007028 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005434 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013999 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008311 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007028 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005434 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007630 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007723 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013999 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008311 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008726 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005280 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.004609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5175 %
Double Excitation Contribution (+/-): 0.2590 % / 1.2235 %
||T1||/||T2|| : 8.1519
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 | | -0.700807 |
| 3 2 | 1 1 | 10 | | 0.700807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008369 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005875 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005875 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007533 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.007122 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005126 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007533 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006389 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011960 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008110 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019513 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009983 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007533 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.007122 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005126 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007533 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005031 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010742 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005497 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005031 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005497 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005031 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.006230 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005031 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.014962 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.020010 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005871 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005198 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006389 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011960 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019513 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.008110 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.009983 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014962 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020010 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005198 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005871 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005608 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008894 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017841 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012145 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014693 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005608 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005689 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007330 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005608 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.022718 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005770 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012008 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017814 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006006 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008349 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006820 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005648 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005468 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004966 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005648 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006232 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004913 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020416 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005372 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005598 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005648 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008619 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005689 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005468 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004966 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005648 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006232 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.008894 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017841 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012145 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014693 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005608 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005689 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007330 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020416 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005689 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.022718 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.012008 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.017814 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.006006 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.008349 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006820 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005372 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005598 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005770 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004913 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008619 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005372 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005372 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.005018 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007430 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006583 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005550 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019519 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.010555 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007430 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006583 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005301 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005550 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019519 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010555 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005301 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007008 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007008 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009042 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.008096 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007151 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008306 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005419 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005651 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005424 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005574 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015894 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010696 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.008096 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005424 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005574 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.007151 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.009042 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015894 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010696 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.008306 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005419 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.004870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0481 %
Double Excitation Contribution (+/-): 0.8009 % / 99.1510 %
||T1||/||T2|| : 0.0219
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 | | -0.015483 |
| 3 2 | 1 1 | 10 | | 0.015483 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.517654 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.766927 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.209579 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.209579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.004386
Printed all double excitations greater than 0.199952
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= 0.942191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852291 23.192016
2 0.870309 23.682309
3 0.945062 25.716449
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= 0.945062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852291 23.192005
2 0.870309 23.682299
3 0.944986 25.714389
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.133857936918133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6825 %
Double Excitation Contribution (+/-): 0.2417 % / 1.0757 %
||T1||/||T2|| : 8.6546
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 | | 0.700853 |
| 3 2 | 1 1 | 10 | | 0.700853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005599 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005599 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007277 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006719 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004864 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005169 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009058 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006342 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005591 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010927 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007763 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017906 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009270 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005169 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009058 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006342 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006719 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004864 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007277 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008708 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009525 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008708 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013193 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018927 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005571 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005213 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005591 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010927 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017906 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007763 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009270 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013193 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018927 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005213 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005571 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008993 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017528 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012326 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014671 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005533 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005762 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007394 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019871 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005677 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012116 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017683 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006082 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008361 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006699 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005076 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004836 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005664 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006122 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004786 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018531 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005278 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004938 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007463 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005906 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005076 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004836 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005664 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006122 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008993 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017528 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012326 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014671 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005533 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005762 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007394 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018531 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005906 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019871 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012116 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017683 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006082 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008361 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006699 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005278 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004938 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005677 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004786 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007463 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007254 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006273 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005749 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004613 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018969 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010100 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007254 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006273 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005166 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005749 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004613 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018969 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010100 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005166 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006764 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006764 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007695 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007578 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008704 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005276 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004853 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006977 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005413 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013962 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008303 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006977 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005413 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007578 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007695 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013962 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008303 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008704 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005276 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.004591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5297 %
Double Excitation Contribution (+/-): 0.2569 % / 1.2134 %
||T1||/||T2|| : 8.1862
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 | | -0.700850 |
| 3 2 | 1 1 | 10 | | 0.700850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008365 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005874 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005874 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007524 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.007069 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005099 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007524 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006371 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011937 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008100 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019359 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009934 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007524 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.007069 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005099 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007524 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005023 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010679 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005468 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005023 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005468 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005023 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.006222 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005023 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.014846 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.019867 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005841 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005157 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006371 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011937 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019359 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.008100 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.009934 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014846 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.019867 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005157 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005841 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005593 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008843 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017750 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012063 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014613 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005593 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005687 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007326 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005593 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.022617 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005769 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011931 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017733 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005983 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008333 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006807 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005640 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005464 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004952 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005640 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006229 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004908 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020326 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005362 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004868 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005598 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005640 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008611 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005683 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005464 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004952 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005640 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006229 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.008843 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017750 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012063 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014613 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005593 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005687 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007326 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020326 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005683 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.022617 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.011931 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.017733 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005983 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.008333 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006807 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005362 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004868 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005598 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005769 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004908 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008611 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005362 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005362 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007387 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006563 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005539 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019338 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.010491 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007387 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006563 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005294 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005539 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019338 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010491 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005294 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007005 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007005 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.009014 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.008073 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007100 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008292 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005420 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005645 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005383 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005552 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015849 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010684 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.008073 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005383 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005552 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.007100 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.009014 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015849 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010684 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.008292 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005420 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.004850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0433 %
Double Excitation Contribution (+/-): 0.8009 % / 99.1558 %
||T1||/||T2|| : 0.0208
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 | | -0.014690 |
| 3 2 | 1 1 | 10 | | 0.014690 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.519440 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.765377 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | -0.209794 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | -0.209794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.004161
Printed all double excitations greater than 0.199957
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= 0.870309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852401 23.195013
2 0.870431 23.685637
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= 0.870431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852401 23.195012
2 0.870431 23.685637
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.208413229390217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6890 %
Double Excitation Contribution (+/-): 0.2405 % / 1.0705 %
||T1||/||T2|| : 8.6762
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 | | 0.700875 |
| 3 2 | 1 1 | 10 | | 0.700875 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005600 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005600 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007271 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006687 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004847 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005164 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009049 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006335 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005581 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010911 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007756 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017821 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009243 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005164 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009049 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006335 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006687 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004847 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007271 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008693 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009507 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008693 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013128 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018853 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005557 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005190 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005581 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010911 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017821 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007756 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009243 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013128 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018853 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005190 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005557 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008964 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017471 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012276 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014622 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005525 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005760 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007391 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019809 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005676 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012071 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017633 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006067 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008349 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006691 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005072 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004824 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005659 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006120 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004783 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018475 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005272 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004936 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007458 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005903 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005072 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004824 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005659 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006120 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008964 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017471 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012276 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014622 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005525 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005760 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007391 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018475 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005903 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019809 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012071 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017633 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006067 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008349 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006691 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005272 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004936 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005676 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004783 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007458 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007234 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006265 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005742 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004608 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018880 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010071 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007234 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006265 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005162 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005742 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004608 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018880 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010071 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005162 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006766 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006766 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007678 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007549 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008691 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005274 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004850 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006950 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005401 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013935 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008297 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006950 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005401 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007549 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007678 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013935 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008297 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008691 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005274 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.004580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5373 %
Double Excitation Contribution (+/-): 0.2556 % / 1.2072 %
||T1||/||T2|| : 8.2076
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 | | -0.700877 |
| 3 2 | 1 1 | 10 | | 0.700877 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.008364 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005876 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.005876 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007518 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.007035 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005082 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007518 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006360 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011920 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.008092 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.019262 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009902 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007518 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.007035 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005082 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007518 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.005017 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | -0.010637 |
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | 0.005449 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005017 |
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | 0.005449 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005017 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.006215 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.005017 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.014775 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.019782 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005825 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005132 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006360 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.011920 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.019262 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.008092 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.009902 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.014775 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.019782 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005132 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005825 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005584 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008810 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017691 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012010 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014561 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005584 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005686 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007324 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005584 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.022552 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005769 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011882 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017680 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005968 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008321 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006799 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005634 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005461 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004940 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005634 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006227 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004904 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.020266 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005356 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004867 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005599 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005634 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008606 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005679 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005461 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004940 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.005634 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.006227 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.008810 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017691 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012010 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.014561 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | 0.005584 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.005686 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007324 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.020266 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.005679 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.022552 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.011882 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.017680 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.005968 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.008321 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | -0.006799 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005356 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.004867 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.005599 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.005769 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.004904 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.008606 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.005356 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.005356 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007363 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006552 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | -0.005530 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.019234 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.010454 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | -0.007363 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.006552 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | 0.005290 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005530 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019234 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010454 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005290 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007005 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007005 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008995 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.008057 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007071 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008281 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005421 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005640 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.005360 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005539 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015818 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.010676 |
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | -0.008057 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005360 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005539 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.007071 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.008995 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.015818 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.010676 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | -0.008281 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | 0.005421 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.004838
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.852401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.852431 23.195835
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.226413118155605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6908 %
Double Excitation Contribution (+/-): 0.2402 % / 1.0690 %
||T1||/||T2|| : 8.6823
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 | | 0.700881 |
| 3 2 | 1 1 | 10 | | 0.700881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005598 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005598 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007268 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006680 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004844 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005162 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009047 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004975 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006334 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005579 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010910 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007756 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017795 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.009233 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005162 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009047 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006334 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004975 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006680 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004844 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007268 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008691 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009505 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008691 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013107 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.018826 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005549 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.005183 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005579 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010910 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017795 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007756 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.009233 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013107 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.018826 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.005183 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005549 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008957 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.017458 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012265 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014612 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005524 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005759 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.007390 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019798 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005675 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.012060 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.017623 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.006064 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.008347 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006689 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005072 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004822 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005658 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006118 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004781 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018464 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005271 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004935 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005675 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007455 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005901 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005072 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004822 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005658 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006118 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008957 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.017458 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012265 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014612 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005524 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005759 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.007390 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018464 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005901 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019798 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.012060 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.017623 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.006064 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.008347 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006689 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005271 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004935 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005675 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005675 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004781 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007455 |
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007224 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006262 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005743 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004609 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018850 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.010059 |
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007224 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006262 |
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005161 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.005743 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004609 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.018850 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.010059 |
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005161 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006765 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006765 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007673 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.007537 |
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.008690 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005274 |
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.004848 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006935 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005396 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.013925 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008295 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006935 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005396 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.007537 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007673 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.013925 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008295 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.008690 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005274 |
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | 0.004848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.004577
*******************************************************************************
--------------------------
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= 0.737662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6200513877 16.8724565408
2 0.6983977265 19.0043688659
3 0.7345919080 19.9892626474
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.458793002105921
@@ 5 2 -108.380446663360630
@@ 5 3 -108.344252481765977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9760 %
Double Excitation Contribution : 4.0240 %
||T1||/||T2|| : 4.8837
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 | | -0.674881 |
| 7 3 | 1 1 | 51 | | 0.674881 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072461 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5029 %
Double Excitation Contribution : 5.4971 %
||T1||/||T2|| : 4.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.632478 |
| 5 1 | 1 3 | 29 | | 0.465295 |
| 6 2 | 1 1 | 43 | | 0.393163 |
| 7 3 | 1 1 | 51 | | 0.393163 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.073081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6198 %
Double Excitation Contribution : 7.3802 %
||T1||/||T2|| : 3.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.454518 |
| 1 5 | 2 2 | 73 | | 0.254854 |
| 5 1 | 1 3 | 29 | | 0.786722 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.066565 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071277 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.076020 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.061860 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.076020 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.061860 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.061379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054333
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= 0.734592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620057 16.872618
2 0.698400 19.004440
3 0.734591 19.989237
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.344253432400023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9760 %
Double Excitation Contribution : 4.0240 %
||T1||/||T2|| : 4.8837
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 | | -0.674881 |
| 7 3 | 1 1 | 51 | | 0.674881 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072461 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5029 %
Double Excitation Contribution : 5.4971 %
||T1||/||T2|| : 4.1463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.632468 |
| 5 1 | 1 3 | 29 | | 0.465313 |
| 6 2 | 1 1 | 43 | | 0.393161 |
| 7 3 | 1 1 | 51 | | 0.393161 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.073080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194425
Printed all double excitations greater than 0.046892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6198 %
Double Excitation Contribution : 7.3802 %
||T1||/||T2|| : 3.5426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.454538 |
| 1 5 | 2 2 | 73 | | 0.254852 |
| 5 1 | 1 3 | 29 | | 0.786707 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.066564 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071275 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.076019 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.061861 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.076019 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.061861 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.061381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.192478
Printed all double excitations greater than 0.054333
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= 0.698400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620136 16.874749
2 0.698447 19.005706
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.380397514383731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9843 %
Double Excitation Contribution : 4.0157 %
||T1||/||T2|| : 4.8890
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 | | -0.674912 |
| 7 3 | 1 1 | 51 | | 0.674912 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.072293 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.072293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5154 %
Double Excitation Contribution : 5.4846 %
||T1||/||T2|| : 4.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.632626 |
| 5 1 | 1 3 | 29 | | 0.465398 |
| 6 2 | 1 1 | 43 | | 0.393065 |
| 7 3 | 1 1 | 51 | | 0.393065 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.072949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194438
Printed all double excitations greater than 0.046838
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620299 16.879202
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620299 16.879194
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.458545422093650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0010 %
Double Excitation Contribution : 3.9990 %
||T1||/||T2|| : 4.8996
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 | | -0.674970 |
| 7 3 | 1 1 | 51 | | 0.674970 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.071950 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.071950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039995
*******************************************************************************
--------------------------
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= 0.673166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5364151561 14.5965989095
2 0.5772297502 15.7072205114
3 0.6712610925 18.2659434927
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.542429233683649
@@ 5 2 -108.501614639566569
@@ 5 3 -108.407583297332394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3334 %
Double Excitation Contribution (+/-): 0.1641 % / 0.5024 %
||T1||/||T2|| : 12.2076
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 | | 0.663423 |
| 6 2 | 2 1 | 44 | | -0.218153 |
| 7 3 | 1 1 | 51 | | 0.663423 |
| 7 3 | 2 1 | 52 | | -0.218153 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004355 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004355 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010523 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003979 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004489 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005040 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006786 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003606 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003420 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004187 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003885 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004035 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005568 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008067 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003434 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005077 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003324 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013654 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004147 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003735 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008750 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003694 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003420 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004187 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003885 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004489 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005040 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003735 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008750 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004035 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005568 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008067 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003434 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005077 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003324 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003694 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006799 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010523 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005551 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004487 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003835 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003392 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009002 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003979 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003509 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013654 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004147 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006786 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003606 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004361 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004749 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004361 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004749 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010032 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004133 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010032 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004133 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004178 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004178 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009237 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004174 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003362 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003470 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005750 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005815 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004173 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004165 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003584 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003447 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004197 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009237 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003362 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003999 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003728 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005048 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007019 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004845 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003661 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005233 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008162 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003892 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010173 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004265 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007369 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003728 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005550 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010173 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004265 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010032 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004133 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010032 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004133 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004178 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004178 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004174 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003470 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005750 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005815 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004173 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004165 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003584 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003447 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009237 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004197 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009237 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003362 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003362 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010173 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004265 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003999 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007369 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010173 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003728 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003728 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005048 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007019 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004845 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003661 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005233 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008162 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003892 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004265 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005550 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004187 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004187 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006799 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009002 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005551 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004487 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003835 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003392 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5686 %
||T1||/||T2|| : 11.8761
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 | | 0.675275 |
| 7 3 | 1 1 | 51 | | -0.675275 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008024 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011559 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004348 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.007051 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005963 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007767 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005495 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004475 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005734 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.004146 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003631 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004153 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004049 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006078 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009557 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003390 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005442 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003635 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014110 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004202 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004535 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007344 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003508 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004337 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003364 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003631 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004153 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004049 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.007051 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005963 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004535 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.007344 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.006078 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.009557 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003390 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005442 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003635 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008338 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008024 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007767 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003807 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005495 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004475 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004337 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003364 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011559 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004321 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004348 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014110 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004202 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003508 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005734 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.004146 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004155 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004155 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003357 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010255 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004353 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005761 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003924 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004099 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004238 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003814 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005662 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005968 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004406 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004327 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003723 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003412 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004598 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009219 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003474 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003995 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005777 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003440 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003725 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005396 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008392 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003623 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005535 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003386 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005224 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008417 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003984 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009965 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004199 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003747 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005381 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003357 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005761 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003924 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010255 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004353 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004099 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004238 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003814 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005662 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005968 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004406 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004327 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003723 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003412 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004598 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009219 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003474 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003747 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003995 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005777 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003440 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009965 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003725 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005396 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008392 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003623 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005535 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003386 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005224 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008417 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003984 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004199 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005381 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004382 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005963 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.006283 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003508 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004824 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003727 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006683 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004382 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005963 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.006283 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008338 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003508 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004321 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003807 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004824 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003727 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8728 %
Double Excitation Contribution (+/-): 0.2102 % / 0.9170 %
||T1||/||T2|| : 9.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.574042 |
| 1 5 | 2 2 | 73 | | 0.259198 |
| 5 1 | 1 3 | 29 | | 0.742037 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.022673 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.022673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021234
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= 0.671261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536416 14.596618
2 0.577231 15.707253
3 0.671260 18.265913
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.407584430710088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3334 %
Double Excitation Contribution (+/-): 0.1641 % / 0.5024 %
||T1||/||T2|| : 12.2076
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 | | 0.663422 |
| 6 2 | 2 1 | 44 | | -0.218153 |
| 7 3 | 1 1 | 51 | | 0.663422 |
| 7 3 | 2 1 | 52 | | -0.218153 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004356 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004356 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010523 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003979 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004489 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005040 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006786 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003606 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003420 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004187 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003885 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004035 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005568 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008067 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003434 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005077 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003324 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013654 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004147 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003735 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008750 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003694 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003420 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004187 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003885 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004489 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005040 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003735 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008750 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004035 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005568 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008067 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003434 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005077 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003324 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003694 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006799 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010523 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005551 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004487 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003835 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003392 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009002 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003979 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003509 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013654 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004147 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006786 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003606 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004361 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004749 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004361 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004749 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010032 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004133 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010032 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004133 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004178 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004178 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009237 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004174 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003362 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003470 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005750 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005815 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004173 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004165 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003584 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003447 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004197 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009237 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003362 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003999 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003728 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005048 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007019 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004845 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003661 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005233 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008162 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003892 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010173 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004265 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007369 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003728 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005550 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010173 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004265 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010032 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004133 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010032 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004133 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004178 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004178 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004174 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003470 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005750 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005815 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004173 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004165 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003584 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003447 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009237 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004197 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009237 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003362 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003362 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010173 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004265 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003999 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007369 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010173 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003728 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003728 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005048 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007019 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004845 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003661 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005233 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008162 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003892 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004265 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005550 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004187 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004187 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006799 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009002 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005551 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004487 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003835 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003392 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2960 %
Double Excitation Contribution (+/-): 0.1354 % / 0.5686 %
||T1||/||T2|| : 11.8761
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 | | 0.675275 |
| 7 3 | 1 1 | 51 | | -0.675275 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008024 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011559 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004348 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.007051 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005963 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007767 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005495 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004475 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005734 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.004146 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003631 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004153 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004049 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006078 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009557 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003390 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005442 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003635 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014110 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004202 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004535 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007344 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003508 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004337 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003364 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003631 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004153 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004049 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.007051 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005963 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004535 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.007344 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.006078 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.009557 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003390 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005442 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003635 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008338 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.008024 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007767 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003807 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005495 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004475 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004337 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003364 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011559 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004321 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004348 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014110 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004202 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003508 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005734 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.004146 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004155 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004155 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003357 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010255 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004353 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005761 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003924 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004099 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004238 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003814 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005662 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005968 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004406 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004327 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003723 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003412 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004598 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009219 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003474 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003995 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005777 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003440 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003725 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005396 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008392 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003623 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005535 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003386 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005224 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008417 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003984 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009965 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004199 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003747 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005381 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003357 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005761 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003924 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010255 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004353 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004099 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004238 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003814 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005662 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005968 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004406 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004327 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003723 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003412 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004598 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009219 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003474 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003747 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003995 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005777 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003440 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009965 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003725 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005396 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008392 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003623 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005535 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003386 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005224 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008417 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003984 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004199 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005381 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004382 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005963 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.006283 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003508 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004824 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003727 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006683 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004382 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005963 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.006283 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008338 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003508 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004321 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003807 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004824 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003727 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8728 %
Double Excitation Contribution (+/-): 0.2102 % / 0.9170 %
||T1||/||T2|| : 9.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.574042 |
| 1 5 | 2 2 | 73 | | 0.259199 |
| 5 1 | 1 3 | 29 | | 0.742037 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.022673 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.022673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021234
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= 0.577231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536501 14.598942
2 0.577340 15.710232
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= 0.577340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536501 14.598941
2 0.577340 15.710230
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.501504039663175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3352 %
Double Excitation Contribution (+/-): 0.1636 % / 0.5012 %
||T1||/||T2|| : 12.2235
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 | | 0.663428 |
| 6 2 | 2 1 | 44 | | -0.218140 |
| 7 3 | 1 1 | 51 | | 0.663428 |
| 7 3 | 2 1 | 52 | | -0.218140 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004347 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004347 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010489 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003974 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004471 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005038 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006771 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003602 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003410 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004182 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003881 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004015 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005544 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008038 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003429 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005071 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003322 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013618 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004143 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003726 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008732 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003682 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003410 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004182 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003881 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004471 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005038 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003726 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008732 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004015 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005544 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008038 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003429 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005071 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003322 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003682 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006770 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010489 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005532 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004484 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003832 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003388 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008995 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003974 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003511 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013618 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004143 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006771 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003602 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004353 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004747 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004353 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004747 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010021 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004133 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010021 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004133 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004175 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004175 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009227 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004163 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003361 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003462 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005740 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005808 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004170 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004159 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003583 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003445 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004191 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009227 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003361 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003997 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003727 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005027 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007008 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004841 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003656 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005225 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008154 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003889 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010164 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004263 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007362 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003727 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005547 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010164 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004263 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010021 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004133 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010021 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004133 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004175 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004175 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004163 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003462 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005740 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005808 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004170 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004159 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003583 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003445 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009227 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004191 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009227 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003361 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003361 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010164 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004263 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003997 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007362 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010164 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003727 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003727 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005027 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007008 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004841 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003656 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005225 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008154 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003889 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004263 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005547 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004182 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004182 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006770 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008995 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005532 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004484 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003832 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003388 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2978 %
Double Excitation Contribution (+/-): 0.1349 % / 0.5673 %
||T1||/||T2|| : 11.8914
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 | | 0.675288 |
| 7 3 | 1 1 | 51 | | -0.675288 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007989 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.011552 |
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004352 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.007030 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005958 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.007749 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.005494 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.004474 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005720 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.004141 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003620 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004147 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.004045 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.006051 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009525 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003385 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005436 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003633 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.014072 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004198 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004523 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007329 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003508 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004334 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003362 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | -0.003620 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004147 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004045 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.007030 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.005958 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | 0.004523 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.007329 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.006051 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.009525 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.003385 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.005436 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | 0.003633 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.008306 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.007989 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.007749 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003806 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.005494 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.004474 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004334 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003362 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.011552 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004316 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004352 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014072 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.004198 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003508 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005720 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.004141 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.004152 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004152 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003357 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010245 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004352 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.005754 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003924 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004098 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004227 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003805 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005653 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005963 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004404 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004322 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003722 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003410 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004590 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009210 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003473 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003993 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005773 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.003436 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003724 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005374 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008375 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003613 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005529 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003381 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005218 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008410 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003981 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.009957 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004197 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003744 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005378 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003357 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.005754 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.003924 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.010245 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.004352 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004098 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.004227 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.003805 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005653 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005963 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004404 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004322 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003722 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.003410 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004590 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.009210 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.003473 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003744 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.003993 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005773 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.003436 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009957 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | -0.003724 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.005374 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.008375 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003613 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.005529 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003381 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.005218 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008410 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003981 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | 0.004197 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005378 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004377 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.005958 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.006276 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.003503 |
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | 0.004824 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.003723 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006678 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004377 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.005958 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.006276 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.008306 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.003503 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004316 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003806 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | -0.004824 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.003723 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003352
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.536501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.536543 14.600083
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.542301200805483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3363 %
Double Excitation Contribution (+/-): 0.1634 % / 0.5003 %
||T1||/||T2|| : 12.2343
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 | | 0.663411 |
| 6 2 | 2 1 | 44 | | -0.218171 |
| 7 3 | 1 1 | 51 | | 0.663411 |
| 7 3 | 2 1 | 52 | | -0.218171 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004343 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.004343 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010462 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003973 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004455 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.005034 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006765 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003600 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003406 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004180 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003881 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.004002 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.005521 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.008011 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | -0.003427 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.005067 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.003322 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013590 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004141 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003717 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.008721 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003680 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003489 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003406 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004180 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003881 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004455 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005034 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003717 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.008721 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.004002 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005521 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008011 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | -0.003427 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.005067 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.003322 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003680 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006746 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010462 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.005527 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004483 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003831 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.003386 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008992 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003973 |
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | -0.003512 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013590 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004141 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003489 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006765 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003600 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004350 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004747 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004350 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004747 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003270 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010015 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004132 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010015 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.004132 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.004173 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.004173 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009218 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004153 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | 0.003358 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | -0.003454 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005732 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005803 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004168 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004159 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003259 |
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003583 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003444 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004183 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009218 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | -0.003358 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.003997 |
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003726 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.005009 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006993 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004834 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003654 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005220 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008147 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003887 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010158 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004261 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007361 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003726 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005544 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010158 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004261 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | -0.003270 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010015 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.004132 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010015 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004132 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.004173 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.004173 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004153 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003454 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005732 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005803 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004168 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004159 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003259 |
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | 0.003583 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003444 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009218 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004183 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009218 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | 0.003358 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | 0.003358 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010158 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004261 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.003997 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007361 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010158 |
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003726 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003726 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.005009 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006993 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004834 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003654 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005220 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008147 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003887 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004261 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005544 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004180 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004180 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006746 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008992 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.005527 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004483 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003831 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.003386 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | 0.003512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003259
*******************************************************************************
--------------------------
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= 0.884154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5091372848 13.8543302712
2 0.7812559561 21.2590559885
3 0.8781905192 23.8967796270
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.569707105055826
@@ 6 2 -108.297588433686130
@@ 6 3 -108.200653870630447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6739 %
Double Excitation Contribution : 6.3261 %
||T1||/||T2|| : 3.8481
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 | | 0.944197 |
| 6 1 | 2 3 | 18 | | -0.193939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130997 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085112 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.061096 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0563 %
Double Excitation Contribution : 6.9437 %
||T1||/||T2|| : 3.6608
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 | | 0.957730 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055223 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056270 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.090126 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.093653 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064834 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.068712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2251 %
Double Excitation Contribution : 5.7749 %
||T1||/||T2|| : 4.0393
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 | | 0.962863 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065695 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057579 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.082733 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057850 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048062
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= 0.878191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509137 13.854330
2 0.781255 21.259029
3 0.878197 23.896958
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.200647324437284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6739 %
Double Excitation Contribution : 6.3261 %
||T1||/||T2|| : 3.8481
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 | | 0.944197 |
| 6 1 | 2 3 | 18 | | -0.193939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130997 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.085112 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.061096 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0563 %
Double Excitation Contribution : 6.9437 %
||T1||/||T2|| : 3.6608
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 | | 0.957730 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055223 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056270 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.090126 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.093653 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064833 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.068712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2251 %
Double Excitation Contribution : 5.7749 %
||T1||/||T2|| : 4.0393
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 | | 0.962863 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065695 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057579 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.082733 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057850 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048062
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= 0.781255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509183 13.855563
2 0.781290 21.259980
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.297554464661317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7135 %
Double Excitation Contribution : 6.2865 %
||T1||/||T2|| : 3.8610
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 | | 0.944411 |
| 6 1 | 2 3 | 18 | | -0.193907 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.130452 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.084705 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.060970 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1105 %
Double Excitation Contribution : 6.8895 %
||T1||/||T2|| : 3.6763
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 | | 0.958026 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.055099 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.056126 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.089653 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.093123 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064385 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068528 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.068286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052496
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509313 13.859114
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509313 13.859114
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.569531311574877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8068 %
Double Excitation Contribution : 6.1932 %
||T1||/||T2|| : 3.8919
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 | | 0.944908 |
| 6 1 | 2 3 | 18 | | -0.193845 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.129157 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.083774 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.060647 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049772
*******************************************************************************
--------------------------
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= 0.874943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545556713 12.3690890178
2 0.7710605852 20.9816258325
3 0.8696916056 23.6655124239
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.624288718468065
@@ 6 2 -108.307783804634440
@@ 6 3 -108.209152784222951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6697 %
Double Excitation Contribution (+/-): 0.2581 % / 1.0723 %
||T1||/||T2|| : 8.6121
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 | | 0.959928 |
| 6 1 | 2 3 | 18 | | -0.244237 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024764 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046086 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027050 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1274 %
Double Excitation Contribution (+/-): 0.2550 % / 1.6176 %
||T1||/||T2|| : 7.2389
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 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027719 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.046055 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.045910 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029995 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.039518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2232 %
Double Excitation Contribution (+/-): 0.3539 % / 1.4229 %
||T1||/||T2|| : 7.4351
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 | | 0.973383 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034414 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029083 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.030389 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034826 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036544 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026659
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= 0.869692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454551 12.368972
2 0.771051 20.981367
3 0.869688 23.665428
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.209155900092441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6697 %
Double Excitation Contribution (+/-): 0.2581 % / 1.0723 %
||T1||/||T2|| : 8.6121
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 | | 0.959928 |
| 6 1 | 2 3 | 18 | | -0.244236 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024764 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046086 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027050 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1274 %
Double Excitation Contribution (+/-): 0.2550 % / 1.6176 %
||T1||/||T2|| : 7.2388
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 | | 0.970733 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027720 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.046055 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.045910 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029995 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.039518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2232 %
Double Excitation Contribution (+/-): 0.3539 % / 1.4229 %
||T1||/||T2|| : 7.4351
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 | | 0.973385 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034414 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.029083 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.030390 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.034826 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.036544 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.026902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026659
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= 0.771051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454614 12.370663
2 0.771079 20.982132
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.307765202213616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.2568 % / 1.0665 %
||T1||/||T2|| : 8.6356
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 | | 0.959984 |
| 6 1 | 2 3 | 18 | | -0.244162 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024672 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045898 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.026996 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026214 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.025164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1412 %
Double Excitation Contribution (+/-): 0.2532 % / 1.6056 %
||T1||/||T2|| : 7.2662
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 | | 0.970833 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027658 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.045823 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.045667 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029836 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.039308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027268
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454802 12.375795
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454802 12.375798
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.624042174367929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6965 %
Double Excitation Contribution (+/-): 0.2533 % / 1.0502 %
||T1||/||T2|| : 8.7016
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 | | 0.960131 |
| 6 1 | 2 3 | 18 | | -0.243983 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024416 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.045360 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.026827 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025910 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022834
*******************************************************************************
--------------------------
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= 0.884154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5091372848 13.8543302712
2 0.7812559561 21.2590559885
3 0.8781905192 23.8967796270
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.569707105055826
@@ 7 2 -108.297588433686144
@@ 7 3 -108.200653870630418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6739 %
Double Excitation Contribution : 6.3261 %
||T1||/||T2|| : 3.8481
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 | | 0.944197 |
| 7 1 | 2 3 | 18 | | -0.193939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085112 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130997 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.061096 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0563 %
Double Excitation Contribution : 6.9437 %
||T1||/||T2|| : 3.6608
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 | | 0.957730 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056270 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055223 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.093653 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.090126 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064834 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.068712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2251 %
Double Excitation Contribution : 5.7749 %
||T1||/||T2|| : 4.0393
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 | | 0.962863 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057850 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069936 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057579 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065695 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.082733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048062
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= 0.878191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509137 13.854330
2 0.781255 21.259029
3 0.878197 23.896958
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.200647324437270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6739 %
Double Excitation Contribution : 6.3261 %
||T1||/||T2|| : 3.8481
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 | | 0.944197 |
| 7 1 | 2 3 | 18 | | -0.193939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.085112 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130997 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.061096 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.057150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0563 %
Double Excitation Contribution : 6.9437 %
||T1||/||T2|| : 3.6608
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 | | 0.957730 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056270 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055223 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.093653 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.090126 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064833 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068895 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.068712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2251 %
Double Excitation Contribution : 5.7749 %
||T1||/||T2|| : 4.0393
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 | | 0.962863 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058247 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057850 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069936 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057579 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065695 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.082733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.194139
Printed all double excitations greater than 0.048062
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= 0.781255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509183 13.855563
2 0.781290 21.259980
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.297554464661332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7135 %
Double Excitation Contribution : 6.2865 %
||T1||/||T2|| : 3.8610
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 | | 0.944411 |
| 7 1 | 2 3 | 18 | | -0.193907 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.084705 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.130452 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.060970 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.193612
Printed all double excitations greater than 0.050146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1105 %
Double Excitation Contribution : 6.8895 %
||T1||/||T2|| : 3.6763
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 | | 0.958026 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.056126 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.055099 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.093123 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.089653 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.064385 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.068528 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.068286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052496
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509313 13.859114
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509313 13.859114
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.569531311574877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8068 %
Double Excitation Contribution : 6.1932 %
||T1||/||T2|| : 3.8919
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 | | 0.944908 |
| 7 1 | 2 3 | 18 | | -0.193845 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.083774 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.129157 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.060647 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.056295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193708
Printed all double excitations greater than 0.049772
*******************************************************************************
--------------------------
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= 0.874943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545556713 12.3690890178
2 0.7710605852 20.9816258325
3 0.8696916056 23.6655124239
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.624288718468080
@@ 7 2 -108.307783804634454
@@ 7 3 -108.209152784222937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6697 %
Double Excitation Contribution (+/-): 0.2581 % / 1.0723 %
||T1||/||T2|| : 8.6121
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 | | 0.959928 |
| 7 1 | 2 3 | 18 | | -0.244237 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025281 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046086 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024764 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027050 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1274 %
Double Excitation Contribution (+/-): 0.2550 % / 1.6176 %
||T1||/||T2|| : 7.2389
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 | | 0.970731 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027719 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.045910 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.046055 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029995 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.039518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2232 %
Double Excitation Contribution (+/-): 0.3539 % / 1.4229 %
||T1||/||T2|| : 7.4351
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 | | 0.973383 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034826 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036544 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026902 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029083 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034414 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.030389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026659
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= 0.869692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454551 12.368972
2 0.771051 20.981367
3 0.869688 23.665428
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.209155900092426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6697 %
Double Excitation Contribution (+/-): 0.2581 % / 1.0723 %
||T1||/||T2|| : 8.6121
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 | | 0.959928 |
| 7 1 | 2 3 | 18 | | -0.244236 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025281 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046086 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024764 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027050 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1274 %
Double Excitation Contribution (+/-): 0.2550 % / 1.6176 %
||T1||/||T2|| : 7.2388
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 | | 0.970733 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027720 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.045910 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.046055 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029995 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.039518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2232 %
Double Excitation Contribution (+/-): 0.3539 % / 1.4229 %
||T1||/||T2|| : 7.4351
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 | | 0.973385 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.034826 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.036544 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.026902 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.029083 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034414 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026659
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= 0.771051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454614 12.370663
2 0.771079 20.982132
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.307765202213631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6768 %
Double Excitation Contribution (+/-): 0.2568 % / 1.0665 %
||T1||/||T2|| : 8.6356
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 | | 0.959984 |
| 7 1 | 2 3 | 18 | | -0.244162 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.025164 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045898 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024672 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.026996 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.026214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1412 %
Double Excitation Contribution (+/-): 0.2532 % / 1.6056 %
||T1||/||T2|| : 7.2662
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 | | 0.970833 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027658 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.045667 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.045823 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029836 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.039308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027268
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454802 12.375795
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454802 12.375798
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.624042174367929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6965 %
Double Excitation Contribution (+/-): 0.2533 % / 1.0502 %
||T1||/||T2|| : 8.7016
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 | | 0.960131 |
| 7 1 | 2 3 | 18 | | -0.243983 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024845 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.045360 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024416 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.026827 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022834
*******************************************************************************
--------------------------
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= 1.124309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6107608066 16.6196469692
2 0.6191033527 16.8466591954
3 1.1163313409 30.3769210217
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.468083583199061
@@ 8 2 -108.459741037134194
@@ 8 3 -107.962513048954577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3022 %
Double Excitation Contribution : 2.6978 %
||T1||/||T2|| : 6.0055
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 | | -0.675643 |
| 7 2 | 1 1 | 10 | | 0.675643 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010836 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011626 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012687 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007100 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011054 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009445 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018255 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009445 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013324 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009601 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008203 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011626 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012687 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018255 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009445 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007100 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011054 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009445 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013324 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010836 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009601 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008203 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008051 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008051 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006678 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020261 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008641 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020261 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008641 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007471 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007471 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008858 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009567 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011104 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012221 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008897 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008643 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006795 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007554 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006629 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018782 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007141 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018782 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006774 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006774 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011365 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011365 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007557 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020688 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008610 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007557 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011625 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020688 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008610 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006678 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020261 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008641 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020261 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008641 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007471 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007471 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018782 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008858 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006774 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009567 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011104 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012221 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008897 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008643 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006795 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007554 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006629 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007141 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018782 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006774 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011365 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011365 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020688 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007557 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020688 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008610 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007557 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008610 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011625 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011626 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018319 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009580 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009445 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006702 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006768 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006575 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020964 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012687 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011283 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007736 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009722 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011713 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008134 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026603 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015817 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012223 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013324 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013710 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016781 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009445 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014787 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020964 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012687 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011283 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007736 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018319 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009580 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009445 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011626 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026603 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016781 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009445 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006768 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011713 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008134 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013710 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009722 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015817 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012223 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013324 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014787 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006702 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.006570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8753 %
Double Excitation Contribution : 4.1247 %
||T1||/||T2|| : 4.8212
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 | | 0.674528 |
| 7 2 | 1 1 | 10 | | 0.674528 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074550 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0230 %
Double Excitation Contribution : 8.9770 %
||T1||/||T2|| : 3.1843
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 | | 0.653419 |
| 7 2 | 2 1 | 11 | | -0.653449 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.074703 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.064622 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.074699 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.064619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.190812
Printed all double excitations greater than 0.059923
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= 1.116331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.610774 16.620008
2 0.619123 16.847195
3 1.116357 30.377630
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.962486989061119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3024 %
Double Excitation Contribution : 2.6976 %
||T1||/||T2|| : 6.0059
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 | | -0.675644 |
| 7 2 | 1 1 | 10 | | 0.675644 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010836 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011626 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012687 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007104 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011054 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009445 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018255 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009445 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013324 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009602 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008203 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011626 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012687 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018255 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009445 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007104 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011054 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009445 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013324 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010836 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009602 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008203 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008050 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008050 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006678 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020260 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008641 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020260 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008641 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007472 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007472 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008854 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009562 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011104 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012220 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008897 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008642 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006795 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007554 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006629 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018781 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007140 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018781 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006774 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006774 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011365 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011365 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007557 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020688 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008610 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007557 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011626 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020688 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008610 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006678 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020260 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008641 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020260 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008641 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007472 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007472 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018781 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008854 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006774 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009562 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011104 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012220 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008897 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008642 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006795 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007554 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006629 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007140 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018781 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006774 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011365 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011365 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020688 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007557 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020688 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008610 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007557 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008610 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011626 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011626 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.018312 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009580 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009445 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006700 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006768 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006576 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020958 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012687 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011282 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007736 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009719 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011710 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008133 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026598 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015812 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012222 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013324 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013708 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016781 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009445 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014786 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020958 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012687 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011282 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007736 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.018312 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009580 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009445 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011626 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026598 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016781 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009445 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006768 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011710 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008133 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013708 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009719 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015812 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012222 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013324 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014786 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006700 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.006570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8753 %
Double Excitation Contribution : 4.1247 %
||T1||/||T2|| : 4.8212
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 | | 0.674528 |
| 7 2 | 1 1 | 10 | | 0.674528 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.074550 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.074549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0311 %
Double Excitation Contribution : 8.9689 %
||T1||/||T2|| : 3.1858
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 | | 0.653449 |
| 7 2 | 2 1 | 11 | | -0.653479 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.074655 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.064587 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.074652 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.064584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059896
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= 0.619123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611605 16.642625
2 0.620302 16.879264
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= 0.620302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611604 16.642585
2 0.620299 16.879206
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.458544977100189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3412 %
Double Excitation Contribution : 2.6588 %
||T1||/||T2|| : 6.0507
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 | | -0.675776 |
| 7 2 | 1 1 | 10 | | 0.675776 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010820 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011566 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012578 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007102 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011037 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009441 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018182 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009441 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013257 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009564 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008208 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011566 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012578 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018182 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009441 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007102 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011037 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009441 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013257 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010820 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009564 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008208 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008029 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008029 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006682 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020157 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008639 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020157 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008639 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007459 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007459 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008678 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009362 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010977 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012142 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008845 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008606 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006771 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007548 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006603 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018631 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007039 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018631 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006744 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006744 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011330 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011330 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007546 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020583 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008584 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007546 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011582 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020583 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008584 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006682 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020157 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008639 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020157 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008639 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007459 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007459 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018631 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008678 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006744 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009362 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010977 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012142 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008845 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008606 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006771 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007548 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006603 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007039 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018631 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006744 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011330 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011330 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020583 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007546 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020583 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008584 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007546 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008584 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011582 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011566 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.017787 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009601 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009441 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006612 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006757 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006551 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020394 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012578 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011198 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007718 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009594 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011568 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008073 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026009 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015412 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012143 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013257 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013552 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016746 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009441 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006527 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014587 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020394 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012578 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011198 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007718 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.017787 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009601 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009441 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011566 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026009 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016746 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009441 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006527 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006757 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011568 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008073 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013552 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009594 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015412 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012143 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013257 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014587 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006612 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.006522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0012 %
Double Excitation Contribution : 3.9988 %
||T1||/||T2|| : 4.8998
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 | | 0.674972 |
| 7 2 | 1 1 | 10 | | 0.674972 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071945 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039994
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611616 16.642925
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.467228125447704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3416 %
Double Excitation Contribution : 2.6584 %
||T1||/||T2|| : 6.0512
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 | | -0.675775 |
| 7 2 | 1 1 | 10 | | 0.675775 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010821 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011565 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012578 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007105 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011035 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009442 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018180 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009442 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013257 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.009563 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008209 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011565 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012578 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018180 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009442 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007105 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011035 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009442 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013257 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010821 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.009563 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008209 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008028 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008028 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | -0.006682 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020154 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.008639 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020154 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | -0.008639 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007460 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007460 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.008678 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.009359 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010976 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.012140 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008844 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008604 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006770 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | 0.007548 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006602 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018631 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | 0.007036 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018631 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.006745 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.006745 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011329 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011329 |
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007546 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020582 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008586 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007546 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011583 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020582 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008586 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | 0.006682 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020154 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | -0.008639 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020154 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.008639 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007460 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007460 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018631 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.008678 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.006745 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.009359 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010976 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.012140 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008844 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008604 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006770 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | -0.007548 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006602 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | -0.007036 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018631 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.006745 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011329 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011329 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020582 |
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007546 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020582 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008586 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007546 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008586 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011583 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011565 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.017782 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009600 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009442 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.006608 |
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006757 |
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | -0.006551 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.020389 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012578 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.011197 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.007716 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.009586 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011565 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.008070 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.026005 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.015408 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.012143 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013257 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.013544 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016745 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009442 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.006528 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014583 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.020389 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012578 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.011197 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.007716 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.017782 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009600 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009442 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011565 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.026005 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016745 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009442 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.006528 |
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006757 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011565 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.008070 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.013544 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.009586 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.015408 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.012143 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013257 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014583 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.006608 |
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | 0.006551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197324
Printed all double excitations greater than 0.006522
*******************************************************************************
--------------------------
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= 1.070468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5767264903 15.6935261114
2 0.6047594646 16.4563421445
3 0.9725718424 26.4650260743
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.502117899521465
@@ 8 2 -108.474084925262773
@@ 8 3 -108.106272547451709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.1377 % / 0.5758 %
||T1||/||T2|| : 11.7963
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 | | 0.675266 |
| 7 2 | 1 1 | 10 | | 0.675266 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004560 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004983 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004173 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005263 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004037 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007011 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004024 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004173 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008513 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004037 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003379 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007011 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004338 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005263 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004560 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003814 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004983 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004024 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004164 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004164 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010304 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004355 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005790 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003925 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004108 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004299 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003886 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005710 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006000 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004422 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004342 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003726 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003421 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009283 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004651 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003489 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005523 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008498 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003672 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005573 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004001 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003756 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005793 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003410 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005256 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008463 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.004001 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003748 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003452 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003731 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005397 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010014 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004212 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005790 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003925 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010304 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004355 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004108 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009283 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004299 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003489 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003886 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005710 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006000 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004422 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004342 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003726 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003421 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004651 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004001 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005793 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003452 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003756 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003748 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010014 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004212 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003731 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005523 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008498 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003672 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005573 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003410 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005256 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008463 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.004001 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005397 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004401 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005991 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004059 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008718 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004662 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004826 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.003418 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006242 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009755 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006329 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003414 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005471 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003642 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005793 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004168 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013821 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007185 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005989 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006713 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006630 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003672 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006226 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004600 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007422 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.003418 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006242 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009755 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006329 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003414 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005471 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003642 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008513 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008718 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003379 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004662 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004338 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004826 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003672 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004401 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005991 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004059 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013821 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006226 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005793 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004168 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006630 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003814 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007185 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005989 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006713 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004600 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7595 %
Double Excitation Contribution (+/-): 0.1711 % / 1.0694 %
||T1||/||T2|| : 8.9226
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 | | 0.680086 |
| 7 2 | 1 1 | 10 | | -0.680086 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038446 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1378 %
Double Excitation Contribution (+/-): 0.8628 % / 93.9994 %
||T1||/||T2|| : 0.2327
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 | | 0.189769 |
| 8 1 | 1 3 | 7 | | -0.117504 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.641908 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.641908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.045334
Printed all double excitations greater than 0.194794
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= 0.972572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576858 15.697096
2 0.605020 16.463436
3 0.974958 26.529965
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= 0.974958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576856 15.697052
2 0.605017 16.463352
3 0.974905 26.528526
Converged root to diff. 0.000053 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.103938976142686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2888 %
Double Excitation Contribution (+/-): 0.1371 % / 0.5740 %
||T1||/||T2|| : 11.8159
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 | | 0.675279 |
| 7 2 | 1 1 | 10 | | 0.675279 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004554 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004982 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004167 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005260 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004033 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007003 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004025 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004167 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008471 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004033 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007003 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004332 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005260 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004554 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003813 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004982 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004025 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004161 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004161 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010291 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004354 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005781 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003925 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004107 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004283 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003873 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005697 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005992 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004419 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004335 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003725 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003418 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009269 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004642 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003486 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005494 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008478 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003658 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005567 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003999 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003753 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005788 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003404 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005248 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008454 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003997 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003743 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003448 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003729 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005393 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010002 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004210 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005781 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003925 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010291 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004354 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004107 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009269 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004283 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003486 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003873 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005697 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005992 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004419 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004335 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003725 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003418 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004642 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003999 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005788 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003448 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003753 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003743 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010002 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004210 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003729 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005494 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008478 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003658 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005567 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003404 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005248 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008454 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003997 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005393 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004396 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005984 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004054 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008674 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004660 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004826 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.003398 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006207 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009713 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006320 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003407 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005464 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003640 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005774 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004161 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013770 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007157 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005983 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006706 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006608 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003658 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006223 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004583 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007403 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.003398 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006207 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009713 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006320 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003407 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005464 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003640 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008471 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008674 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004660 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004332 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004826 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003658 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004396 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005984 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004054 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013770 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006223 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005774 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004161 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006608 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003813 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007157 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005983 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006706 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004583 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7683 %
Double Excitation Contribution (+/-): 0.1703 % / 1.0614 %
||T1||/||T2|| : 8.9547
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 | | 0.680114 |
| 7 2 | 1 1 | 10 | | -0.680114 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038131 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2302 %
Double Excitation Contribution (+/-): 0.8591 % / 93.9106 %
||T1||/||T2|| : 0.2349
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 | | 0.191905 |
| 8 1 | 1 3 | 7 | | -0.117881 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.641417 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.641417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.045739
Printed all double excitations greater than 0.194700
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= 0.605017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577309 15.709372
2 0.605870 16.486559
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= 0.605870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577308 15.709358
2 0.605869 16.486534
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.472975390525988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2974 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5675 %
||T1||/||T2|| : 11.8883
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 | | 0.675281 |
| 7 2 | 1 1 | 10 | | 0.675281 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004536 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004975 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004150 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005256 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004014 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006983 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004027 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004150 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008311 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004014 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006983 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004318 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005256 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004536 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003806 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004975 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004027 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004153 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004153 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003357 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010248 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004352 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005757 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003924 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004097 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004227 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003807 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005654 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005964 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004404 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004325 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003722 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003411 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009209 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004587 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003471 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005376 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008372 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003618 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005527 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003994 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003745 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005774 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003383 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005220 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008410 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003981 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003724 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003438 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003724 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005378 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009958 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004197 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003357 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005757 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003924 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010248 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004352 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004097 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009209 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004227 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003471 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003807 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005654 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005964 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004404 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004325 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003722 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003411 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004587 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003994 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005774 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003438 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003745 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003724 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009958 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004197 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003724 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005376 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008372 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003618 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005527 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003383 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005220 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008410 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003981 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005378 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004379 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005959 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004048 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008507 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004658 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004824 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006052 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009528 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006275 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003387 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005437 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003635 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005726 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004143 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013565 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007033 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005959 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006678 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006558 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003626 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006215 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004527 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007332 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006052 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009528 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006275 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003387 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005437 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003635 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008311 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008507 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004658 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004318 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004824 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003626 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004379 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005959 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004048 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013565 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006215 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005726 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004143 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006558 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003806 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007033 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005959 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006678 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004527 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7957 %
Double Excitation Contribution (+/-): 0.1677 % / 1.0366 %
||T1||/||T2|| : 9.0574
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 | | 0.680205 |
| 7 2 | 1 1 | 10 | | -0.680205 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037161 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021948
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577326 15.709834
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.501518594965447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2974 %
Double Excitation Contribution (+/-): 0.1351 % / 0.5675 %
||T1||/||T2|| : 11.8883
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 | | 0.675281 |
| 7 2 | 1 1 | 10 | | 0.675281 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004536 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004975 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004150 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005256 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.004014 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.006983 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004027 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004150 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008311 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.004014 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.006983 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004318 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005256 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004536 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003806 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004975 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004027 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004153 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004153 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | -0.003357 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010248 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004352 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005757 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | -0.003924 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004097 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004227 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003807 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005654 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005964 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004404 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004325 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | 0.003722 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003411 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009209 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004587 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003471 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005376 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008372 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003618 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005527 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.003994 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003745 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005774 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003383 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005220 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008410 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003981 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003724 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003438 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003724 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005378 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009958 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004197 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | -0.003357 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005757 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.003924 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010248 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004352 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004097 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009209 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004227 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003471 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003807 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005654 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005964 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004404 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004325 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | 0.003722 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003411 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004587 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.003994 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005774 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003438 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003745 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003724 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009958 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004197 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003724 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005376 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008372 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003618 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005527 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003383 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005220 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008410 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003981 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005378 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004379 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005959 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004048 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.008507 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004658 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004824 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.006052 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.009528 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006275 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.003387 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.005437 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.003635 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005726 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004143 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.013565 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.007033 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005959 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006678 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006558 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003626 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006215 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004527 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007332 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.006052 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.009528 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006275 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.003387 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.005437 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.003635 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008311 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.008507 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004658 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004318 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004824 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003626 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004379 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005959 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004048 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.013565 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006215 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005726 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004143 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006558 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003806 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.007033 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005959 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006678 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004527 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003353
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6956586573
Total MP2 energy: -109.0560477660
Total CC2 energy: -109.0582760405
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7190054 | 19.56513 | 157803.437 | 95.72 |
| ^1Ag | 2 | 0.7785455 | 21.18530 | 170870.988 | 96.96 |
| ^1Ag | 3 | 0.8162188 | 22.21044 | 179139.318 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6551223 | 17.82678 | 143782.722 | 99.09 |
| ^3Ag | 2 | 0.7264834 | 19.76862 | 159444.666 | 98.95 |
| ^3Ag | 3 | 0.8107410 | 22.06138 | 177937.074 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5955643 | 16.20613 | 130711.254 | 95.83 |
| ^1B3u | 2 | 0.7457699 | 20.29343 | 163677.576 | 96.10 |
| ^1B3u | 3 | 0.8342695 | 22.70163 | 183100.979 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4971942 | 13.52934 | 109121.517 | 99.07 |
| ^3B3u | 2 | 0.7268876 | 19.77962 | 159533.390 | 98.85 |
| ^3B3u | 3 | 0.8205896 | 22.32938 | 180098.589 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5955643 | 16.20613 | 130711.254 | 95.83 |
| ^1B2u | 2 | 0.7457699 | 20.29343 | 163677.576 | 96.10 |
| ^1B2u | 3 | 0.8342695 | 22.70163 | 183100.979 | 97.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4971942 | 13.52934 | 109121.517 | 99.07 |
| ^3B2u | 2 | 0.7268876 | 19.77962 | 159533.390 | 98.85 |
| ^3B2u | 3 | 0.8205896 | 22.32938 | 180098.589 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8792881 | 23.92665 | 192981.427 | 97.34 |
| ^1B1g | 2 | 0.8832280 | 24.03386 | 193846.145 | 97.46 |
| ^1B1g | 3 | 1.2240163 | 33.30718 | 268640.521 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8650290 | 23.53864 | 189851.909 | 99.25 |
| ^3B1g | 2 | 0.8844446 | 24.06696 | 194113.150 | 99.17 |
| ^3B1g | 3 | 1.2088708 | 32.89505 | 265316.464 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6319714 | 17.19682 | 138701.690 | 97.85 |
| ^1B1u | 2 | 0.7061380 | 19.21499 | 154979.376 | 96.77 |
| ^1B1u | 3 | 0.7352436 | 20.00700 | 161367.318 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5444763 | 14.81595 | 119498.730 | 99.52 |
| ^3B1u | 2 | 0.5841889 | 15.89659 | 128214.639 | 99.49 |
| ^3B1u | 3 | 0.6759488 | 18.39350 | 148353.603 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5131546 | 13.96365 | 112624.421 | 96.27 |
| ^1B2g | 2 | 0.7844723 | 21.34658 | 172171.776 | 96.04 |
| ^1B2g | 3 | 0.8894832 | 24.20407 | 195218.995 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4577846 | 12.45695 | 100472.116 | 99.10 |
| ^3B2g | 2 | 0.7751776 | 21.09366 | 170131.822 | 98.85 |
| ^3B2g | 3 | 0.8801492 | 23.95008 | 193170.423 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5131546 | 13.96365 | 112624.421 | 96.27 |
| ^1B3g | 2 | 0.7844723 | 21.34658 | 172171.776 | 96.04 |
| ^1B3g | 3 | 0.8894832 | 24.20407 | 195218.995 | 96.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4577846 | 12.45695 | 100472.116 | 99.10 |
| ^3B3g | 2 | 0.7751776 | 21.09366 | 170131.822 | 98.85 |
| ^3B3g | 3 | 0.8801492 | 23.95008 | 193170.423 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6191483 | 16.84788 | 135887.340 | 98.16 |
| ^1Au | 2 | 0.6319712 | 17.19681 | 138701.651 | 97.85 |
| ^1Au | 3 | 1.1352949 | 30.89294 | 249168.419 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5841896 | 15.89661 | 128214.791 | 99.49 |
| ^3Au | 2 | 0.6188435 | 16.83959 | 135820.457 | 99.33 |
| ^3Au | 3 | 1.1169725 | 30.39437 | 245147.125 | 98.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3392706686
2 ^1Ag -108.2797305274
3 ^1Ag -108.2420572417
1 ^3Ag -108.4031537501
2 ^3Ag -108.3317926826
3 ^3Ag -108.2475350707
1 ^1B3u -108.4627117408
2 ^1B3u -108.3125061260
3 ^1B3u -108.2240065887
1 ^3B3u -108.5610818231
2 ^3B3u -108.3313884237
3 ^3B3u -108.2376864824
1 ^1B2u -108.4627117408
2 ^1B2u -108.3125061260
3 ^1B2u -108.2240065887
1 ^3B2u -108.5610818231
2 ^3B2u -108.3313884237
3 ^3B2u -108.2376864824
1 ^1B1g -108.1789879556
2 ^1B1g -108.1750480100
3 ^1B1g -107.8342597535
1 ^3B1g -108.1932470885
2 ^3B1g -108.1738314444
3 ^3B1g -107.8494052692
1 ^1B1u -108.4263046337
2 ^1B1u -108.3521380386
3 ^1B1u -108.3230324349
1 ^3B1u -108.5137997600
2 ^3B1u -108.4740871549
3 ^3B1u -108.3823272838
1 ^1B2g -108.5451214154
2 ^1B2g -108.2738036988
3 ^1B2g -108.1687928423
1 ^3B2g -108.6004913940
2 ^3B2g -108.2830984148
3 ^3B2g -108.1781268229
1 ^1B3g -108.5451214154
2 ^1B3g -108.2738036988
3 ^1B3g -108.1687928423
1 ^3B3g -108.6004913940
2 ^3B3g -108.2830984148
3 ^3B3g -108.1781268229
1 ^1Au -108.4391277590
2 ^1Au -108.4263048125
3 ^1Au -107.9229811775
1 ^3Au -108.4740864629
2 ^3Au -108.4394324989
3 ^3Au -107.9413035446
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0582760405
Total CCSD energy: -109.0667606319
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7195368 | 19.57959 | 157920.076 | 94.79 |
| ^1Ag | 2 | 0.7728514 | 21.03036 | 169621.273 | 95.43 |
| ^1Ag | 3 | 0.8235872 | 22.41095 | 180756.495 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6535331 | 17.78354 | 143433.945 | 98.93 |
| ^3Ag | 2 | 0.7249729 | 19.72752 | 159113.167 | 98.73 |
| ^3Ag | 3 | 0.8202091 | 22.31902 | 180015.088 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5894197 | 16.03892 | 129362.661 | 93.54 |
| ^1B3u | 2 | 0.7437303 | 20.23793 | 163229.923 | 94.97 |
| ^1B3u | 3 | 0.8282216 | 22.53706 | 181773.632 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4942611 | 13.44953 | 108477.781 | 98.80 |
| ^3B3u | 2 | 0.7245813 | 19.71686 | 159027.219 | 98.63 |
| ^3B3u | 3 | 0.8134780 | 22.13586 | 178537.772 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5894197 | 16.03892 | 129362.661 | 93.54 |
| ^1B2u | 2 | 0.7437303 | 20.23793 | 163229.923 | 94.97 |
| ^1B2u | 3 | 0.8282216 | 22.53706 | 181773.632 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4942611 | 13.44953 | 108477.781 | 98.80 |
| ^3B2u | 2 | 0.7245813 | 19.71686 | 159027.219 | 98.63 |
| ^3B2u | 3 | 0.8134780 | 22.13586 | 178537.772 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8704257 | 23.68549 | 191036.348 | 96.13 |
| ^1B1g | 2 | 0.8738273 | 23.77805 | 191782.922 | 96.19 |
| ^1B1g | 3 | 1.0666657 | 29.02545 | 234106.065 | 4.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8566248 | 23.30995 | 188007.412 | 98.95 |
| ^3B1g | 2 | 0.8750466 | 23.81123 | 192050.523 | 98.83 |
| ^3B1g | 3 | 1.0475044 | 28.50405 | 229900.646 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6239082 | 16.97741 | 136932.031 | 96.63 |
| ^1B1u | 2 | 0.7015347 | 19.08973 | 153969.063 | 95.41 |
| ^1B1u | 3 | 0.7376618 | 20.07280 | 161898.055 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5368931 | 14.60960 | 117834.415 | 99.41 |
| ^3B1u | 2 | 0.5785010 | 15.74181 | 126966.283 | 99.38 |
| ^3B1u | 3 | 0.6731662 | 18.31778 | 147742.907 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5105617 | 13.89309 | 112055.337 | 94.93 |
| ^1B2g | 2 | 0.7820803 | 21.28149 | 171646.776 | 94.57 |
| ^1B2g | 3 | 0.8841541 | 24.05906 | 194049.387 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4558862 | 12.40529 | 100055.447 | 98.91 |
| ^3B2g | 2 | 0.7714633 | 20.99258 | 169316.613 | 98.52 |
| ^3B2g | 3 | 0.8749433 | 23.80842 | 192027.864 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5105617 | 13.89309 | 112055.337 | 94.93 |
| ^1B3g | 2 | 0.7820803 | 21.28149 | 171646.776 | 94.57 |
| ^1B3g | 3 | 0.8841541 | 24.05906 | 194049.387 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4558862 | 12.40529 | 100055.447 | 98.91 |
| ^3B3g | 2 | 0.7714633 | 20.99258 | 169316.613 | 98.52 |
| ^3B3g | 3 | 0.8749433 | 23.80842 | 192027.864 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6141018 | 16.71056 | 134779.770 | 97.60 |
| ^1Au | 2 | 0.6239082 | 16.97741 | 136932.031 | 96.63 |
| ^1Au | 3 | 1.1243087 | 30.59399 | 246757.226 | 93.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5785015 | 15.74183 | 126966.406 | 99.38 |
| ^3Au | 2 | 0.6096700 | 16.58996 | 133807.091 | 99.00 |
| ^3Au | 3 | 1.0704680 | 29.12892 | 234940.571 | 12.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3472238145
2 ^1Ag -108.2939092398
3 ^1Ag -108.2431734348
1 ^3Ag -108.4132274840
2 ^3Ag -108.3417876922
3 ^3Ag -108.2465515309
1 ^1B3u -108.4773409729
2 ^1B3u -108.3230303708
3 ^1B3u -108.2385390183
1 ^3B3u -108.5724994917
2 ^3B3u -108.3421793015
3 ^3B3u -108.2532826804
1 ^1B2u -108.4773409729
2 ^1B2u -108.3230303708
3 ^1B2u -108.2385390183
1 ^3B2u -108.5724994917
2 ^3B2u -108.3421793015
3 ^3B2u -108.2532826804
1 ^1B1g -108.1963349746
2 ^1B1g -108.1929333350
3 ^1B1g -108.0000949047
1 ^3B1g -108.2101358248
2 ^3B1g -108.1917140549
3 ^3B1g -108.0192562038
1 ^1B1u -108.4428523870
2 ^1B1u -108.3652259566
3 ^1B1u -108.3290988095
1 ^3B1u -108.5298675261
2 ^3B1u -108.4882596762
3 ^3B1u -108.3935944087
1 ^1B2g -108.5561989444
2 ^1B2g -108.2846803684
3 ^1B2g -108.1826065588
1 ^3B2g -108.6108744658
2 ^3B2g -108.2952973729
3 ^3B2g -108.1918172998
1 ^1B3g -108.5561989444
2 ^1B3g -108.2846803684
3 ^1B3g -108.1826065588
1 ^3B3g -108.6108744658
2 ^3B3g -108.2952973729
3 ^3B3g -108.1918172998
1 ^1Au -108.4526588079
2 ^1Au -108.4428523870
3 ^1Au -107.9424519730
1 ^3Au -108.4882591134
2 ^3Au -108.4570906585
3 ^3Au -107.9962926173
Total SCF energy: -108.6956586573
Total RSTAR energy: -109.0667606319
Total CC3 energy: -109.0788443898
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7167973 | 19.50505 | 157318.824 | 93.35 |
| ^1Ag | 2 | 0.7706856 | 20.97142 | 169145.947 | 94.52 |
| ^1Ag | 3 | 0.8207530 | 22.33383 | 180134.469 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6515353 | 17.72918 | 142995.478 | 98.67 |
| ^3Ag | 2 | 0.7238481 | 19.69691 | 158866.303 | 98.42 |
| ^3Ag | 3 | 0.8176767 | 22.25012 | 179459.300 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5876094 | 15.98967 | 128965.364 | 91.77 |
| ^1B3u | 2 | 0.7418103 | 20.18569 | 162808.541 | 93.66 |
| ^1B3u | 3 | 0.8228652 | 22.39130 | 180598.033 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4941678 | 13.44699 | 108457.294 | 98.54 |
| ^3B3u | 2 | 0.7234058 | 19.68487 | 158769.222 | 98.28 |
| ^3B3u | 3 | 0.8089903 | 22.01375 | 177552.842 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5876094 | 15.98967 | 128965.364 | 91.77 |
| ^1B2u | 2 | 0.7418103 | 20.18569 | 162808.541 | 93.66 |
| ^1B2u | 3 | 0.8228652 | 22.39130 | 180598.033 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4941678 | 13.44699 | 108457.294 | 98.54 |
| ^3B2u | 2 | 0.7234058 | 19.68487 | 158769.222 | 98.28 |
| ^3B2u | 3 | 0.8089903 | 22.01375 | 177552.842 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8657093 | 23.55715 | 190001.219 | 95.28 |
| ^1B1g | 2 | 0.8690910 | 23.64917 | 190743.418 | 95.28 |
| ^1B1g | 3 | 0.9677199 | 26.33300 | 212389.973 | 1.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8524313 | 23.19583 | 187087.037 | 98.69 |
| ^3B1g | 2 | 0.8704312 | 23.68564 | 191037.556 | 98.54 |
| ^3B1g | 3 | 0.9449865 | 25.71439 | 207400.551 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6202990 | 16.87919 | 136139.886 | 96.00 |
| ^1B1u | 2 | 0.6984469 | 19.00571 | 153291.369 | 94.52 |
| ^1B1u | 3 | 0.7345910 | 19.98924 | 161224.078 | 92.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5365432 | 14.60008 | 117757.618 | 99.34 |
| ^3B1u | 2 | 0.5773404 | 15.71023 | 126711.559 | 99.30 |
| ^3B1u | 3 | 0.6712600 | 18.26591 | 147324.531 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5093131 | 13.85911 | 111781.299 | 93.81 |
| ^1B2g | 2 | 0.7812899 | 21.25998 | 171473.317 | 93.11 |
| ^1B2g | 3 | 0.8781971 | 23.89696 | 192741.975 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4548022 | 12.37580 | 99817.548 | 98.70 |
| ^3B2g | 2 | 0.7710792 | 20.98213 | 169232.319 | 98.14 |
| ^3B2g | 3 | 0.8696885 | 23.66543 | 190874.559 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5093131 | 13.85911 | 111781.299 | 93.81 |
| ^1B3g | 2 | 0.7812899 | 21.25998 | 171473.317 | 93.11 |
| ^1B3g | 3 | 0.8781971 | 23.89696 | 192741.975 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4548022 | 12.37580 | 99817.548 | 98.70 |
| ^3B3g | 2 | 0.7710792 | 20.98213 | 169232.319 | 98.14 |
| ^3B3g | 3 | 0.8696885 | 23.66543 | 190874.559 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6116163 | 16.64293 | 134234.253 | 97.34 |
| ^1Au | 2 | 0.6202994 | 16.87921 | 136139.984 | 96.00 |
| ^1Au | 3 | 1.1163574 | 30.37763 | 245012.127 | 91.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5773258 | 15.70983 | 126708.365 | 99.30 |
| ^3Au | 2 | 0.6058690 | 16.48653 | 132972.874 | 98.80 |
| ^3Au | 3 | 0.9749054 | 26.52853 | 213967.004 | 5.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3620470811
2 ^1Ag -108.3081587405
3 ^1Ag -108.2580913506
1 ^3Ag -108.4273090486
2 ^3Ag -108.3549962477
3 ^3Ag -108.2611676483
1 ^1B3u -108.4912349502
2 ^1B3u -108.3370340874
3 ^1B3u -108.2559791976
1 ^3B3u -108.5846765954
2 ^3B3u -108.3554385781
3 ^3B3u -108.2698541103
1 ^1B2u -108.4912349502
2 ^1B2u -108.3370340874
3 ^1B2u -108.2559791976
1 ^3B2u -108.5846765954
2 ^3B2u -108.3554385781
3 ^3B2u -108.2698541103
1 ^1B1g -108.2131351297
2 ^1B1g -108.2097534225
3 ^1B1g -108.1111244574
1 ^3B1g -108.2264131182
2 ^3B1g -108.2084132294
3 ^3B1g -108.1338579369
1 ^1B1u -108.4585454221
2 ^1B1u -108.3803975144
3 ^1B1u -108.3442534324
1 ^3B1u -108.5423012008
2 ^3B1u -108.5015040397
3 ^3B1u -108.4075844307
1 ^1B2g -108.5695313116
2 ^1B2g -108.2975544647
3 ^1B2g -108.2006473244
1 ^3B2g -108.6240421744
2 ^3B2g -108.3077652022
3 ^3B2g -108.2091559001
1 ^1B3g -108.5695313116
2 ^1B3g -108.2975544647
3 ^1B3g -108.2006473244
1 ^3B3g -108.6240421744
2 ^3B3g -108.3077652022
3 ^3B3g -108.2091559001
1 ^1Au -108.4672281254
2 ^1Au -108.4585449771
3 ^1Au -107.9624869891
1 ^3Au -108.5015185950
2 ^3Au -108.4729753905
3 ^3Au -108.1039389761
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6895.679 2089.667
Date and time (Linux) : Wed Oct 9 09:07:29 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 54 minutes 56 seconds
Total wall time used in DALTON: 34 minutes 50 seconds
Date and time (Linux) : Wed Oct 9 09:07:29 2019
Host name : nazare020.cluster
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