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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-15.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 09:19:54 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
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 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.75000000 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 0.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.411418 0.000000 1.000000 0.000000
IC 4.411418 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 114561.59 MHz ( 3.821363 cm-1)
@ Nuclear repulsion energy : 32.666666666667 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 0.35 seconds
Total CPU time used in HERMIT: 0.37 seconds
Total wall time used in HERMIT: 0.11 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
-15.823956 -1.436432 -0.375653
Huckel EHT eigenvalues for symmetry : 2
-0.716507
Huckel EHT eigenvalues for symmetry : 3
-0.716507
Huckel EHT eigenvalues for symmetry : 5
-15.736819 -0.783069 -0.121671
Huckel EHT eigenvalues for symmetry : 6
-0.300893
Huckel EHT eigenvalues for symmetry : 7
-0.300893
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:19:54 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
-Implicit frozen core calculation
-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 -107.735987662 4.60D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982048
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.422881033 1.20D+00 -6.87D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.949019
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.467143303 1.86D-01 -4.43D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963455
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.469810026 4.11D-02 -2.67D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963467
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.469972754 4.22D-03 -1.63D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963635
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.469974600 4.54D-04 -1.85D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963637
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.469974620 7.46D-05 -2.01D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963640
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.469974620 8.40D-06 -6.13D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963639
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.469974620 4.41D-07 -5.43D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.469974620285 4.41D-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 -15.58987829 -1.66158237 -0.65679523 0.43031261 0.50763709
1.05193164 1.51418907 1.99437682 3.42311434 3.97799900
4.28978375 4.90583590 5.93348938 8.68896891 10.78644650
12.00966473
2 B3u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837
4.40672018 5.32608497 6.08718412
3 B2u -0.79145600 0.47009965 1.54518619 2.41242675 3.84353837
4.40672018 5.32608497 6.08718412
4 B1g 1.05193164 3.97799900 4.90583590
5 B1u -15.55100786 -0.66594722 0.43306848 0.80041142 1.57818683
1.62879392 2.03257838 3.30869986 4.73235582 4.80625852
5.67159742 6.27287189 6.53102093 11.84115687 12.38685405
49.36252759
6 B2g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930
4.75498992 6.89063073 8.73363674
7 B3g 0.32069688 0.81649531 1.96656345 3.71015962 4.69586930
4.75498992 6.89063073 8.73363674
8 Au 1.62879392 4.80625852 6.27287189
E(LUMO) : 0.32069688 au (symmetry 6)
- E(HOMO) : -0.65679523 au (symmetry 1)
------------------------------------------
gap : 0.97749211 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.141 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.469974620285
@ Nuclear repulsion: 32.666666666667
@ Electronic energy: -141.136641286952
@ Final gradient norm: 0.000000441350
Date and time (Linux) : Wed Oct 9 09:19:54 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 0.7025 -0.0555 0.0205 0.0755 0.0501 -0.0000 0.1323
2 N :s -0.0021 0.6507 0.2212 -0.0077 0.2085 -0.0000 0.8960
3 N :s 0.0049 -0.0325 -0.0084 -0.5437 0.2815 0.0000 -1.1382
4 N :s -0.0022 -0.1733 0.2269 2.0401 -0.1321 0.0000 1.1898
5 N :pz -0.0109 -0.5665 0.7885 -0.1819 -0.2013 0.0000 -0.3082
6 N :pz 0.0059 0.2239 -0.1697 -0.1255 -0.4645 -0.0000 0.7083
7 N :pz 0.0042 0.1772 -0.1345 -0.0908 1.8516 -0.0000 -1.3722
8 N :dxx -0.0005 -0.0077 0.0069 -0.0646 0.0071 -0.0003 -0.1168
9 N :dyy -0.0005 -0.0077 0.0069 -0.0646 0.0071 0.0003 -0.1168
10 N :dzz 0.0014 0.0176 -0.0137 -0.0645 0.0212 0.0000 -0.0628
11 N :dxx 0.0011 -0.0125 -0.0013 -0.3938 0.1372 -0.2802 -0.7994
12 N :dyy 0.0011 -0.0125 -0.0013 -0.3938 0.1372 0.2802 -0.7994
13 N :dzz 0.0005 -0.0181 0.0015 -0.4799 -0.0907 0.0000 0.1676
14 N :fxxz 0.0002 -0.0062 0.0028 0.0105 0.0309 0.0004 -0.0186
15 N :fyyz 0.0002 -0.0062 0.0028 0.0105 0.0309 -0.0004 -0.0186
16 N :fzzz -0.0002 -0.0100 0.0061 0.0129 0.0715 -0.0000 -0.1251
Orbital 8 9 10 11 12 13
1 N :s -0.5518 0.1523 -0.0000 0.3622 0.0000 1.1707
2 N :s -2.5175 0.7915 0.0000 1.2856 0.0000 3.6228
3 N :s 0.1096 0.7153 -0.0000 -1.6343 0.0000 -1.7161
4 N :s -0.2739 -0.9422 0.0000 -0.0473 -0.0000 -0.2863
5 N :pz -1.0831 -1.8813 0.0000 0.3610 -0.0000 0.5557
6 N :pz 1.5968 3.7457 -0.0000 1.1574 0.0000 -4.6460
7 N :pz -0.4428 1.0343 -0.0000 -0.9956 -0.0000 -0.0201
8 N :dxx 0.0600 0.0521 0.2024 0.0236 0.3516 -0.1892
9 N :dyy 0.0600 0.0521 -0.2024 0.0236 -0.3516 -0.1892
10 N :dzz 0.1105 0.1779 0.0000 -0.2872 -0.0000 -0.5725
11 N :dxx 0.3498 0.4338 -0.1432 -0.4311 -0.1209 -0.6605
12 N :dyy 0.3498 0.4338 0.1432 -0.4311 0.1209 -0.6605
13 N :dzz 1.0545 -0.7777 -0.0000 0.4419 -0.0000 -0.0693
14 N :fxxz -0.1064 -0.1127 -0.2268 -0.0908 0.2142 0.6403
15 N :fyyz -0.1064 -0.1127 0.2268 -0.0908 -0.2142 0.6403
16 N :fzzz -0.2215 -0.2886 -0.0000 -0.4960 -0.0000 0.6151
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7137 -0.0717 -0.1404 -2.6872 -0.0000 0.7608 -0.2778
2 N :px -0.0677 -0.9066 0.8731 4.3202 0.0000 -1.1323 3.9969
3 N :px -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544
4 N :dxz -0.0350 0.0298 -0.0134 0.0585 -0.0000 0.7427 -0.0825
5 N :dxz -0.0329 0.0179 0.8303 -0.0753 0.0000 -0.5522 0.0374
6 N :fxxx -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137
7 N :fxyy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137
8 N :fxzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625
Orbital 8
1 N :px -1.8885
2 N :px 2.2888
3 N :px 0.5052
4 N :dxz 0.2589
5 N :dxz -0.5091
6 N :fxxx -0.3751
7 N :fxyy -0.3751
8 N :fxzz 0.4413
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7137 -0.0717 -0.1404 -2.6872 0.0000 0.7608 -0.2778
2 N :py -0.0677 -0.9066 0.8731 4.3202 -0.0000 -1.1323 3.9969
3 N :py -0.1261 0.7865 -0.1792 0.3186 -0.0000 -0.1297 -0.3544
4 N :dyz -0.0350 0.0298 -0.0134 0.0585 0.0000 0.7427 -0.0825
5 N :dyz -0.0329 0.0179 0.8303 -0.0753 -0.0000 -0.5522 0.0374
6 N :fxxy -0.0008 0.0679 -0.0326 -0.3079 0.3809 0.0554 -0.6137
7 N :fyyy -0.0008 0.0679 -0.0326 -0.3079 -0.1270 0.0554 -0.6137
8 N :fyzz 0.0065 0.0711 -0.0609 -0.3987 -0.0000 0.1275 -0.6625
Orbital 8
1 N :py -1.8885
2 N :py 2.2888
3 N :py 0.5052
4 N :dyz 0.2589
5 N :dyz -0.5091
6 N :fxxy -0.3751
7 N :fyyy -0.3751
8 N :fyzz 0.4413
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0006 -0.4049 0.7032
2 N :dxy 0.5603 0.2864 -0.2417
3 N :fxyz -0.0008 0.4537 0.4284
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7061 -0.0013 -0.0219 0.0854 0.0469 0.0000 -0.2163
2 N :s -0.0037 0.5757 -0.3387 0.1388 -0.2162 0.0000 -1.2882
3 N :s 0.0074 -0.0052 -0.0755 -0.8583 0.0925 -0.0000 1.8416
4 N :s -0.0069 0.0218 -13.8562 32.4080 13.0594 0.0000 -20.3099
5 N :pz -0.0095 0.3888 -0.0776 -0.1659 -0.0078 0.0000 -0.6265
6 N :pz 0.0045 -0.0213 -0.0234 -1.3140 0.2387 -0.0000 0.2027
7 N :pz 0.0042 0.0018 5.1882 -8.7950 -4.1353 -0.0000 4.9976
8 N :dxx -0.0001 0.0020 -0.0165 -0.0939 0.0015 -0.0101 0.1974
9 N :dyy -0.0001 0.0020 -0.0165 -0.0939 0.0015 0.0101 0.1974
10 N :dzz 0.0016 -0.0011 0.0092 -0.0655 -0.0031 -0.0000 0.1788
11 N :dxx 0.0015 0.0065 0.0390 -0.9229 -0.3483 0.5896 1.6891
12 N :dyy 0.0015 0.0065 0.0390 -0.9229 -0.3483 -0.5896 1.6891
13 N :dzz 0.0020 -0.0007 -0.1362 -0.5650 0.5125 -0.0000 1.3750
14 N :fxxz -0.0001 0.0015 0.0214 0.0282 -0.0584 -0.0392 -0.0097
15 N :fyyz -0.0001 0.0015 0.0214 0.0282 -0.0584 0.0392 -0.0097
16 N :fzzz -0.0004 0.0013 0.0251 0.0113 -0.0641 0.0000 -0.0178
Orbital 8 9 10 11 12
1 N :s 0.2599 0.3157 -0.0000 0.0009 -0.0000
2 N :s 1.5578 0.5638 0.0000 -0.1894 0.0000
3 N :s -0.5113 -3.8723 0.0000 0.7446 0.0000
4 N :s 10.7967 7.5364 -0.0000 5.4563 -0.0000
5 N :pz -2.0389 -1.0721 0.0000 -0.4281 0.0000
6 N :pz 2.2060 4.0723 -0.0000 -1.0237 -0.0000
7 N :pz -2.5321 -0.9155 0.0000 -1.3374 0.0000
8 N :dxx 0.0618 -0.4057 0.2803 0.0562 -0.3854
9 N :dyy 0.0618 -0.4057 -0.2803 0.0562 0.3854
10 N :dzz -0.3696 -0.5351 0.0000 -0.0241 0.0000
11 N :dxx -0.7778 -1.3594 -0.4583 -0.3338 -0.1844
12 N :dyy -0.7778 -1.3594 0.4583 -0.3338 0.1844
13 N :dzz -0.1077 -2.0349 0.0000 0.2805 0.0000
14 N :fxxz -0.2518 -0.0750 0.3666 0.6137 0.5825
15 N :fyyz -0.2518 -0.0750 -0.3666 0.6137 -0.5825
16 N :fzzz -0.1457 0.1092 0.0000 -0.1218 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723
2 N :px -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710
3 N :px 1.2691 2.1723 -1.4289 1.1289 0.8233 0.0000 0.5270
4 N :dxz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 -0.0000 -0.6605
5 N :dxz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 -0.0000 -2.7421
6 N :fxxx 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625
7 N :fxyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625
8 N :fxzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586
Orbital 8
1 N :px 2.9204
2 N :px -3.5466
3 N :px -0.2132
4 N :dxz -1.7032
5 N :dxz -0.7189
6 N :fxxx 0.4105
7 N :fxyy 0.4105
8 N :fxzz 1.2209
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5166 -0.4801 -0.6786 -3.3037 0.5544 -0.0000 -2.6723
2 N :py -0.0248 -0.2105 -2.7512 7.5415 1.6203 0.0000 12.3710
3 N :py 1.2691 2.1723 -1.4289 1.1289 0.8233 -0.0000 0.5270
4 N :dyz 0.0118 -0.0390 0.1216 -0.2415 -0.0332 0.0000 -0.6605
5 N :dyz -0.1380 -0.6855 2.8634 -2.2329 -2.0336 0.0000 -2.7421
6 N :fxxy 0.0122 0.0323 0.0279 -0.2663 -0.0097 0.5148 -1.0625
7 N :fyyy 0.0122 0.0323 0.0279 -0.2663 -0.0097 -0.1716 -1.0625
8 N :fyzz 0.0265 0.0994 -0.1978 -0.0454 0.8089 -0.0000 -0.3586
Orbital 8
1 N :py 2.9204
2 N :py -3.5466
3 N :py -0.2132
4 N :dyz -1.7032
5 N :dyz -0.7189
6 N :fxxy 0.4105
7 N :fyyy 0.4105
8 N :fyzz 1.2209
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0203 -0.5606 0.7707
2 N :dxy 1.1793 0.9166 0.3687
3 N :fxyz -0.0784 -0.7333 -1.1649
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:19:54 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5899
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5510
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -108.7851632867235168
Iter. 1: Coupled cluster CC2 energy : -108.7851318301661507
Iter. 2: Coupled cluster CC2 energy : -108.7866997638663946
Iter. 3: Coupled cluster CC2 energy : -108.7868284762759430
Iter. 4: Coupled cluster CC2 energy : -108.7868015873190899
Iter. 5: Coupled cluster CC2 energy : -108.7868011610565588
Iter. 6: Coupled cluster CC2 energy : -108.7868018187296002
Iter. 7: Coupled cluster CC2 energy : -108.7868017998940360
Iter. 8: Coupled cluster CC2 energy : -108.7868017763806847
Iter. 9: Coupled cluster CC2 energy : -108.7868017775805782
CC2 energy converged to within 0.10D-07 is -108.786801777581
Final 2-norm of the CC vector function: 1.49098717D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4699746203
Total MP2 energy: -108.7851632867
Total CC2 energy: -108.7868017776
+--------------------------------------------+
! 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: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7273215919 19.7914272815
2 0.7703503293 20.9622987855
3 0.8165068459 22.2182814944
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.059480185674914
@@ 1 2 -108.016451448329732
@@ 1 3 -107.970294931659666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9095 %
Double Excitation Contribution : 4.0905 %
||T1||/||T2|| : 4.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.928376 |
| 5 5 | 1 1 | 41 | | -0.241449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.047290 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.066739 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.048752 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.066739 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.048752 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.049419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0017 %
Double Excitation Contribution : 2.9983 %
||T1||/||T2|| : 5.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.290819 |
| 1 1 | 2 2 | 15 | | 0.361928 |
| 5 5 | 1 1 | 41 | | 0.821263 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053328 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.048420 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.043311 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.042640 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.042640 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.043605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1652 %
Double Excitation Contribution : 4.8348 %
||T1||/||T2|| : 4.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.860148 |
| 5 5 | 1 1 | 41 | | -0.431814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.052229 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.055282 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.055282 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.069890 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.047880 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.069890 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.047880 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | -0.044977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195105
Printed all double excitations greater than 0.043976
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6567867402 17.8720763325
2 0.7215728509 19.6349960801
3 0.8091133144 22.0170932681
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.130015037347164
@@ 1 2 -108.065228926725922
@@ 1 3 -107.977688463159311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2460 %
Double Excitation Contribution (+/-): 0.2530 % / 0.5011 %
||T1||/||T2|| : 11.4727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.860015 |
| 5 5 | 1 1 | 41 | | 0.428357 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.022436 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.017548 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.022436 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.017548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8843 %
Double Excitation Contribution (+/-): 0.3173 % / 0.7985 %
||T1||/||T2|| : 9.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.445254 |
| 1 1 | 2 2 | 15 | | 0.549031 |
| 5 5 | 1 1 | 41 | | 0.692743 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.023442 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.021519 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.021321 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.021321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1079 %
Double Excitation Contribution (+/-): 0.5969 % / 1.2952 %
||T1||/||T2|| : 7.2008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.808364 |
| 5 5 | 1 1 | 41 | | -0.546574 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.030137 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032099 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032099 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.033848 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.033848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027511
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6133971159 16.6913845932
2 0.7406983500 20.1554273862
3 0.8681391175 23.6232670750
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.173404661711402
@@ 2 2 -108.046103427555465
@@ 2 3 -107.918662660045115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2376 %
Double Excitation Contribution : 3.7624 %
||T1||/||T2|| : 5.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.963528 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.084386 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050293 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.065522 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047816 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.049399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2751 %
Double Excitation Contribution : 3.7249 %
||T1||/||T2|| : 5.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.975166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067502 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.048086 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.060684 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045712 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.061518 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196240
Printed all double excitations greater than 0.038600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0034 %
Double Excitation Contribution : 2.9966 %
||T1||/||T2|| : 5.6895
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 | 15 | | 0.979048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.034984 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069590 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.053150 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.037172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034622
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5163897860 14.0516808695
2 0.7225648718 19.6619903420
3 0.8542629213 23.2456765672
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.270411991558916
@@ 2 2 -108.064236905822128
@@ 2 3 -107.932538856303211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1570 %
Double Excitation Contribution (+/-): 0.2153 % / 0.6278 %
||T1||/||T2|| : 10.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.960442 |
| 6 5 | 2 1 | 32 | | -0.249175 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.020318 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020350 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.020436 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029335 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022029 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.022622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9006 %
Double Excitation Contribution (+/-): 0.3137 % / 0.7857 %
||T1||/||T2|| : 9.4849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.975657 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.022893 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.023095 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030163 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022010 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030097 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.2933 % / 0.6930 %
||T1||/||T2|| : 10.0193
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 | 15 | | 0.971431 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025711 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.019927 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6133971159 16.6913845932
2 0.7406983500 20.1554273862
3 0.8681391175 23.6232670750
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.173404661711402
@@ 3 2 -108.046103427555451
@@ 3 3 -107.918662660045115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2376 %
Double Excitation Contribution : 3.7624 %
||T1||/||T2|| : 5.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.963528 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.065522 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047816 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.084386 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050293 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.049399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2751 %
Double Excitation Contribution : 3.7249 %
||T1||/||T2|| : 5.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.975166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067502 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.048086 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.061518 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.045735 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060684 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196240
Printed all double excitations greater than 0.038600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0034 %
Double Excitation Contribution : 2.9966 %
||T1||/||T2|| : 5.6895
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 | 18 | | 0.979048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069590 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.037172 |
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.034984 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.053150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034622
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5163897860 14.0516808695
2 0.7225648718 19.6619903420
3 0.8542629213 23.2456765672
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.270411991558916
@@ 3 2 -108.064236905822099
@@ 3 3 -107.932538856303211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1570 %
Double Excitation Contribution (+/-): 0.2153 % / 0.6278 %
||T1||/||T2|| : 10.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.960442 |
| 7 5 | 2 1 | 32 | | -0.249175 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029335 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022029 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.020318 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020350 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.022622 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.020436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9006 %
Double Excitation Contribution (+/-): 0.3137 % / 0.7857 %
||T1||/||T2|| : 9.4849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.975657 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.022893 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.023095 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030097 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022361 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030163 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.2933 % / 0.6930 %
||T1||/||T2|| : 10.0193
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 | 18 | | 0.971431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025711 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026043 |
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.019927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9003533599 24.4998612016
2 0.9042475431 24.6058273162
3 1.2296788422 33.4612634295
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.886448417657604
@@ 4 2 -107.882554234480551
@@ 4 3 -107.557122935397075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3172 %
Double Excitation Contribution : 2.6828 %
||T1||/||T2|| : 6.0228
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 | 14 | | 0.696451 |
| 3 2 | 1 1 | 7 | | 0.696451 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043092 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040149 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040149 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4264 %
Double Excitation Contribution : 2.5736 %
||T1||/||T2|| : 6.1528
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 | 14 | | -0.696866 |
| 3 2 | 1 1 | 7 | | 0.696866 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037583 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037583 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037583 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5165 %
Double Excitation Contribution : 3.4835 %
||T1||/||T2|| : 5.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.980507 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | -0.041492 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.048246 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.058165 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043748 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.058165 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043748 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.044991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037328
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8861199623 24.1125507510
2 0.9055686672 24.6417769313
3 1.2129650003 33.0064566575
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.900681815251929
@@ 4 2 -107.881233110396366
@@ 4 3 -107.573836777238611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2289 %
Double Excitation Contribution (+/-): 0.1996 % / 0.5715 %
||T1||/||T2|| : 11.3437
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 | 14 | | 0.702562 |
| 3 2 | 1 1 | 7 | | 0.702562 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006971 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004959 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.003582 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005222 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007895 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004731 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004917 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005222 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008237 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005913 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009223 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005048 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005222 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007895 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004917 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004731 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004959 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.003582 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006971 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004536 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.006900 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009102 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.006900 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004536 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008537 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010160 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.003776 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005222 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008237 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009223 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005913 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005048 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008537 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010160 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.003776 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003630 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005595 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | -0.003618 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003658 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004239 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006643 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004181 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017386 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005050 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005275 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004570 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005778 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015909 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007865 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.013583 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010263 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011483 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.003579 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004527 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005839 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006596 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008840 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006437 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.010236 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.013550 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005894 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007592 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.005174 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.003713 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007865 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.013583 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010263 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011483 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.003579 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004527 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004570 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005778 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003630 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005839 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.006596 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010236 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.013550 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005894 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007592 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005174 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003713 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005050 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005275 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005595 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.003618 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003658 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004239 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006643 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004181 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015909 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006437 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017386 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008840 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008222 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.004746 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008222 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.004746 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004143 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004143 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006077 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.005877 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004162 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.007418 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005117 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006077 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.007418 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005117 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.005877 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.003513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1503 %
Double Excitation Contribution (+/-): 0.2068 % / 0.6429 %
||T1||/||T2|| : 10.8025
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 | 14 | | -0.703022 |
| 3 2 | 1 1 | 7 | | 0.703022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020463 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.018435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0310 %
Double Excitation Contribution (+/-): 0.2539 % / 0.7151 %
||T1||/||T2|| : 10.1092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.990599 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.019791 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.019791 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.028496 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021641 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.028496 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021641 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019688
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 37
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6962244558 18.9452311619
2 0.7130142472 19.4021046280
3 0.7369122359 20.0524019804
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.090577321824966
@@ 5 2 -108.073787530369160
@@ 5 3 -108.049889541668463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7857 %
Double Excitation Contribution : 2.2143 %
||T1||/||T2|| : 6.6454
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 | 29 | | -0.680142 |
| 7 3 | 1 1 | 37 | | 0.680139 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.033152 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7416 %
Double Excitation Contribution : 3.2584 %
||T1||/||T2|| : 5.4489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.739842 |
| 5 1 | 1 2 | 15 | | 0.481740 |
| 6 2 | 1 1 | 29 | | 0.290210 |
| 7 3 | 1 1 | 37 | | 0.290210 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.038736 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.039471 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.066762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.036102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4822 %
Double Excitation Contribution : 4.5178 %
||T1||/||T2|| : 4.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.500577 |
| 1 5 | 2 1 | 46 | | 0.274042 |
| 5 1 | 1 2 | 15 | | 0.786279 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.049264 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.060970 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.056346 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.047750 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.047751 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.056346 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.058565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195430
Printed all double excitations greater than 0.042510
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 37
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6118086394 16.6481599509
2 0.6522067926 17.7474496190
3 0.6715843695 18.2747403087
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.174993138136443
@@ 5 2 -108.134594984934338
@@ 5 3 -108.115217408050682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4984 %
Double Excitation Contribution (+/-): 0.1552 % / 0.3464 %
||T1||/||T2|| : 14.0843
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 | 29 | | 0.637568 |
| 6 2 | 2 1 | 30 | | -0.227809 |
| 7 3 | 1 1 | 37 | | 0.637584 |
| 7 3 | 2 1 | 38 | | -0.227813 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005082 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.005083 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004956 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009839 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004724 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003298 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003802 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003936 |
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | 0.003287 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003395 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006889 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003529 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003886 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004345 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007040 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008577 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003187 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005099 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007305 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003300 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004546 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | -0.002960 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004046 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012094 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003551 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003528 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003886 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004346 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007042 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005100 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007307 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003300 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004546 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.002960 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004047 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008576 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003186 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | -0.003188 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007197 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009840 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007491 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004725 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004907 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003950 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003395 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003301 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003236 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012095 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004957 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003552 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006888 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003300 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003801 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003936 |
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | 0.003287 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004863 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004226 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004864 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004226 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003915 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003031 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.002850 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003017 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005974 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005973 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003267 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.002917 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.007761 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003704 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.007761 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003704 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003017 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004430 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004676 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002877 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003299 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007171 |
| 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003053 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006673 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003562 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004943 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005200 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.002932 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007171 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002932 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006731 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004067 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003353 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003916 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003030 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.002850 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.007762 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003704 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003017 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005973 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003267 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.002917 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003017 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.007762 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003704 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004430 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004676 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.002877 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005973 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007171 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002932 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003300 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006731 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006675 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003561 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004943 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005199 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.007171 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.002932 |
| 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003053 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004067 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003353 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003887 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003886 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.007196 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007491 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004909 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003951 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003301 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003236 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | 0.003188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.002833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4651 %
Double Excitation Contribution (+/-): 0.1409 % / 0.3940 %
||T1||/||T2|| : 13.6367
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 | 29 | | -0.673042 |
| 6 2 | 2 1 | 30 | | 0.202717 |
| 7 3 | 1 1 | 37 | | 0.673054 |
| 7 3 | 2 1 | 38 | | -0.202715 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.005362 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009770 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.009463 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.003808 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007151 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004908 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006158 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004680 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.003711 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004901 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003323 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.003788 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.004032 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004192 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004635 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003078 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004715 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004588 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004002 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005686 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003050 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.006312 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008460 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003625 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005006 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003749 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004119 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013131 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003904 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003098 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004034 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004191 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004634 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | -0.003077 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004711 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004592 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006311 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008460 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003626 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005006 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003748 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004119 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004001 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005690 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003051 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.003789 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003098 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.009382 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009770 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.009463 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.005353 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006160 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004151 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004681 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.003711 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.003808 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013132 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.005360 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003903 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004904 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007151 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004909 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003324 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003759 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003759 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004181 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003236 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.002983 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005909 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.002997 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008083 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003943 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005461 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003661 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004767 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004793 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003016 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003454 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003229 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004470 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.006963 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006382 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004175 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003037 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002950 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003009 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005176 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.005770 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002978 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002987 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003366 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003740 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003201 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004180 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003236 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.002983 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005460 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003661 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005911 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.002998 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008082 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003944 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004768 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004793 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003016 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003366 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003454 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.002970 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004469 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003228 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006380 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004175 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003010 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005176 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005770 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002978 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.006964 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.002987 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003039 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002949 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003741 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003201 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004067 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004195 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003738 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003457 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003216 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004147 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004068 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004195 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003738 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009381 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005354 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004151 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003457 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003216 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3750 %
Double Excitation Contribution (+/-): 0.1737 % / 0.4514 %
||T1||/||T2|| : 12.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.643100 |
| 1 5 | 2 1 | 46 | | 0.241131 |
| 5 1 | 1 2 | 15 | | 0.651870 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.003610 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003516 |
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004243 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | -0.003580 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004239 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006132 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.007734 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004925 |
| 5 1 1 1 | 10 3 1 2 | 10 16 | (+) 865 | 0.003689 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004225 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005840 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003624 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.003740 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004243 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.009529 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.007377 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008141 |
| 7 1 3 1 | 7 1 1 1 | 43 1 | (+) 43 | 0.003700 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.012062 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004759 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005528 |
| 7 1 3 1 | 5 6 1 2 | 41 19 | (-) 1067 | -0.003303 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.012062 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004759 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.008378 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.007988 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005860 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.014453 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.008530 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003403 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005633 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007123 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015119 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008303 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.008905 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004794 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003853 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003239 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005633 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007122 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015119 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004795 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003980 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008302 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.008905 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003239 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003329 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003854 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.008530 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.014454 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003403 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.008903 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.008903 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.007983 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.006895 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.004737 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005725 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006205 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.005214 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004234 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.005962 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.003280 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007643 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004117 |
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.004107 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.013965 |
| 6 1 1 2 | 1 3 1 1 | 1 17 | (+) 3719 | 0.003224 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005247 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003760 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008767 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.008176 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005499 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.004464 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.006147 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.003494 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.006546 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005356 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003475 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.003674 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004017 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.004464 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007643 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004117 |
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.004107 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.013965 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005247 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003760 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008767 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.008176 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005499 |
| 3 1 5 3 | 2 2 1 1 | 35 19 | (+) 5353 | 0.003224 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.006147 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.003494 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.004464 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.006546 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005356 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003475 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.003674 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004017 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.004464 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.003329 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004017 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003162
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5514531770 15.0058042744
2 0.7600750898 20.6826952981
3 0.9209911975 25.0614453299
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.235348600535971
@@ 6 2 -108.026726687737906
@@ 6 3 -107.865810580054074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4243 %
Double Excitation Contribution : 3.5757 %
||T1||/||T2|| : 5.1930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.957691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.078812 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.044897 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.060032 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.047994 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3822 %
Double Excitation Contribution : 3.6178 %
||T1||/||T2|| : 5.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.976136 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.045914 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.063234 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.062858 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046398 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.063358 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.051321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5415 %
Double Excitation Contribution : 3.4585 %
||T1||/||T2|| : 5.2834
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 | 17 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062852 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055617 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.066594 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037194
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4961694186 13.5014566826
2 0.7519467415 20.4615116871
3 0.9112063184 24.7951852247
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.290632358988063
@@ 6 2 -108.034855036127681
@@ 6 3 -107.875595459173198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1350 %
Double Excitation Contribution (+/-): 0.2367 % / 0.6282 %
||T1||/||T2|| : 10.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.960461 |
| 6 1 | 2 2 | 10 | | -0.250106 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.019066 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021607 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.028698 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019858 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021894 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.019026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9557 %
Double Excitation Contribution (+/-): 0.2729 % / 0.7714 %
||T1||/||T2|| : 9.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.983395 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022663 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.021648 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.031032 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.023427 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030894 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022911 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.025633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8673 %
Double Excitation Contribution (+/-): 0.3315 % / 0.8013 %
||T1||/||T2|| : 9.3424
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 | 17 | | 0.974852 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.032238 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027504 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.024816 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028789 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021286
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5514531770 15.0058042744
2 0.7600750898 20.6826952981
3 0.9209911975 25.0614453299
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.235348600535957
@@ 7 2 -108.026726687737877
@@ 7 3 -107.865810580054088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4243 %
Double Excitation Contribution : 3.5757 %
||T1||/||T2|| : 5.1930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.957691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.060032 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.047994 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.078812 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.044897 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3822 %
Double Excitation Contribution : 3.6178 %
||T1||/||T2|| : 5.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.976136 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046398 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.062858 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.063358 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.063234 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.045914 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.051321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196349
Printed all double excitations greater than 0.038041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5415 %
Double Excitation Contribution : 3.4585 %
||T1||/||T2|| : 5.2834
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 | 20 | | 0.975512 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058128 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055617 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062852 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.066594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037194
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4961694186 13.5014566826
2 0.7519467415 20.4615116871
3 0.9112063184 24.7951852247
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.290632358988049
@@ 7 2 -108.034855036127652
@@ 7 3 -107.875595459173198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1350 %
Double Excitation Contribution (+/-): 0.2367 % / 0.6282 %
||T1||/||T2|| : 10.7057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.960461 |
| 7 1 | 2 2 | 10 | | -0.250106 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.019026 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.028698 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019858 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.019066 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021607 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9557 %
Double Excitation Contribution (+/-): 0.2729 % / 0.7714 %
||T1||/||T2|| : 9.7345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.983395 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022911 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.023427 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030894 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.021648 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.031032 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022663 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.025633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8673 %
Double Excitation Contribution (+/-): 0.3315 % / 0.8013 %
||T1||/||T2|| : 9.3424
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 | 20 | | 0.974852 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028789 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025944 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027504 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.032238 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.024816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021286
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6856904552 18.6585864255
2 0.6962244084 18.9452298737
3 1.1838414964 32.2139658021
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.101111322382081
@@ 8 2 -108.090577369165572
@@ 8 3 -107.602960281185119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0878 %
Double Excitation Contribution : 1.9122 %
||T1||/||T2|| : 7.1621
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 | 15 | | -0.676734 |
| 7 2 | 1 1 | 7 | | 0.676736 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008499 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007635 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010168 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.006940 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.014720 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.006940 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008439 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008257 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010049 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010049 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008257 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007580 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008499 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007635 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.014720 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.006940 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010168 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.006940 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008439 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007580 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008557 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005681 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006594 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006200 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005959 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017003 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.008025 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.005592 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013135 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.006623 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.005649 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017003 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.008025 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.005592 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009937 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010024 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006243 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013134 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015152 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.006525 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008807 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008807 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.005842 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.015152 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006525 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.005842 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007835 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008557 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005681 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006594 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006200 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005959 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.005592 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013135 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013135 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.006623 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.005649 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017003 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.008025 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017003 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.008025 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009937 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010024 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.005592 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006243 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008807 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.005842 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008807 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.015152 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006525 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015152 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.006525 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.005842 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007835 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | 0.005624 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008499 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.006444 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026905 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012064 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.007622 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.006940 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.008876 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010115 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017897 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021477 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007512 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.008610 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.006940 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.010913 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007635 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010286 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.008734 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.015305 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.006307 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010067 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.008439 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.005935 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011870 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.006652 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010443 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006909 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | -0.005691 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.005935 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | -0.005624 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008499 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.006444 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021477 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007512 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.008610 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.006940 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010115 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017896 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007635 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026905 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012064 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.007622 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.006940 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.015305 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010286 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.008734 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.006307 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010066 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.008439 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011869 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.006651 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010443 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006909 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.010913 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.008876 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | 0.005691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.005531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7857 %
Double Excitation Contribution : 2.2143 %
||T1||/||T2|| : 6.6454
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 | 15 | | 0.680142 |
| 7 2 | 1 1 | 7 | | 0.680139 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.033143 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.033143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5760 %
Double Excitation Contribution : 3.4240 %
||T1||/||T2|| : 5.3109
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 | 16 | | 0.671511 |
| 7 2 | 2 1 | 8 | | -0.671519 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037394 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037008
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6522059641 17.7474270739
2 0.6856292979 18.6569222507
3 1.1630726480 31.6488166888
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.134595813451924
@@ 8 2 -108.101172479683768
@@ 8 3 -107.623729129580369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4651 %
Double Excitation Contribution (+/-): 0.1409 % / 0.3940 %
||T1||/||T2|| : 13.6363
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 | 15 | | 0.673052 |
| 6 3 | 2 1 | 16 | | -0.202717 |
| 7 2 | 1 1 | 7 | | 0.673043 |
| 7 2 | 2 1 | 8 | | -0.202714 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004191 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004701 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005874 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003917 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004668 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004151 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004667 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003917 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003759 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004191 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009383 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005874 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005354 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004702 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003759 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004180 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003236 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.002983 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008083 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003943 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.002998 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005461 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003661 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004768 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004793 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003016 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005909 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006383 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004175 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003037 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002949 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003009 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003454 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006963 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.002987 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004470 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003366 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003216 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005176 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005769 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002977 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003229 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003740 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003201 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004180 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003236 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.002983 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005910 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.002997 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005461 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003661 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008083 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003943 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004767 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004793 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003016 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003454 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.002970 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004470 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003229 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006383 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004176 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003009 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005176 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005770 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002977 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003366 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003216 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006963 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.002987 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003037 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002949 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003741 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003201 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004033 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004067 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004195 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004635 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003078 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012794 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004711 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.003563 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003131 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004715 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004591 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.006313 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008462 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010110 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003640 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.004106 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003457 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005126 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003737 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003625 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005006 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003749 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004119 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007154 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004908 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004146 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004001 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005687 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003050 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004901 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003323 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004033 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004068 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004195 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004635 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003078 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009383 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010110 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003640 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005354 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004106 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003457 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004715 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004591 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006313 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008462 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003738 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012794 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004711 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.003563 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007153 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003625 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005006 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003749 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004119 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004908 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004147 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004001 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005687 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003050 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004901 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003323 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005126 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004151 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3002 %
Double Excitation Contribution (+/-): 0.1738 % / 0.5260 %
||T1||/||T2|| : 11.9123
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 | 15 | | 0.680824 |
| 7 2 | 1 1 | 7 | | -0.680786 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004278 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004276 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.003840 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.006209 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006314 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.003377 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004246 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.004297 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003710 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004916 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.003725 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.003711 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004841 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004915 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004297 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003815 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004278 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004276 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.003840 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009613 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.003628 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.006314 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.005899 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006210 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.003377 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004245 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003815 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004305 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.005724 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003776 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016357 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006240 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006139 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005723 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003776 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.004105 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004357 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.009996 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010771 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004105 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006293 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.006655 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004181 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003357 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.003421 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003537 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.006144 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003377 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.005208 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005900 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004342 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.006144 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003538 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003941 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004305 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016359 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.006238 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006142 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005723 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.003776 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.005723 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.003776 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010771 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.006293 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004356 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003422 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (+) 3684 | 0.004342 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.006144 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003537 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006655 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004174 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005208 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005901 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003538 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003378 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.006144 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003358 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003941 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004261 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004278 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004276 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.004861 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.013500 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004871 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.003759 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.003537 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005069 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.005081 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.006620 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.008996 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.010818 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.004976 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.004401 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006410 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003840 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.003708 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.005173 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.003944 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.004390 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.007692 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005062 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004245 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004282 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005970 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005251 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003476 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003390 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004261 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004278 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004276 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004861 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009611 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010821 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003629 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004975 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005898 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.004400 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005071 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.005087 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.006620 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008997 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003840 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013501 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004871 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.003758 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007695 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003708 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005173 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003943 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004389 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005062 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004246 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004283 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005970 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005252 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003475 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.003726 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006410 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004840 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003538 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | 0.003390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.2816 % / 0.8151 %
||T1||/||T2|| : 9.4965
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 | 16 | | 0.664400 |
| 7 2 | 2 1 | 8 | | 0.664418 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | -0.004303 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.008514 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.011101 |
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004236 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007259 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008351 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.016130 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008352 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005852 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007258 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.004303 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006063 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.011102 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.008513 |
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004237 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007030 |
| 6 3 1 1 | 6 2 2 1 | 14 2 | (-) 1365 | 0.004223 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006557 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008920 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010525 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006224 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005810 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.008770 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005810 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004629 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.007104 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007093 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.009191 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005105 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007317 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.005358 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004847 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004517 |
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.004950 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006225 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008919 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010526 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004628 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007030 |
| 5 2 3 1 | 8 2 1 1 | 27 2 | (-) 2898 | 0.004223 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.008770 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006557 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005105 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006301 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.007106 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007092 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007316 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.005358 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004517 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004847 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.009190 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005105 |
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.004950 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.004190 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016705 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004967 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.013921 |
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004647 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.009335 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.016147 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009447 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.013830 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.018072 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005450 |
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004595 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.011001 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005548 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006724 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.016776 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008501 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004540 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005606 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.007773 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006468 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.007574 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.009161 |
| 6 1 3 1 | 6 3 1 2 | 20 16 | (-) 4746 | 0.004668 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | -0.004436 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.008911 |
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004787 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005606 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.004190 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006064 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.018072 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005450 |
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004594 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.009337 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.016149 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009448 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.013831 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016705 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004966 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016778 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005548 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006724 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008500 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004540 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.007772 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006467 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.007574 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.009160 |
| 8 3 1 3 | 2 1 1 1 | 2 34 | (-) 5178 | 0.004668 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | -0.004436 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.008910 |
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004787 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.016129 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.011000 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005852 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.013920 |
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.004189
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -108.7868017775805782
Iter. 1: Coupled cluster CCSD energy : -108.7917250469268993
Iter. 2: Coupled cluster CCSD energy : -108.7964824917279998
Iter. 3: Coupled cluster CCSD energy : -108.7964355206513432
Iter. 4: Coupled cluster CCSD energy : -108.7964893501195860
Iter. 5: Coupled cluster CCSD energy : -108.7964949423092236
Iter. 6: Coupled cluster CCSD energy : -108.7964960221171111
Iter. 7: Coupled cluster CCSD energy : -108.7964963196402124
Iter. 8: Coupled cluster CCSD energy : -108.7964963171495896
CCSD energy converged to within 0.10D-07 is -108.796496317150
Final 2-norm of the CC vector function: 1.49635621D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.7868017776
Total CCSD energy: -108.7964963171
+--------------------------------------------+
! 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: 6915
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 0.7272208558 19.7886861114
2 0.7653484242 20.8261900259
3 0.8211449491 22.3444907021
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.069275461398135
@@ 1 2 -108.031147892931543
@@ 1 3 -107.975351368047697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0012 %
Double Excitation Contribution : 4.9988 %
||T1||/||T2|| : 4.3594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.929570 |
| 1 1 | 2 2 | 15 | | -0.202003 |
| 5 5 | 1 1 | 41 | | -0.201636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053150 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.069802 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.052800 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.069802 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.052800 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.046618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6287 %
Double Excitation Contribution : 4.3713 %
||T1||/||T2|| : 4.6772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.265196 |
| 1 1 | 2 2 | 15 | | 0.403563 |
| 2 2 | 1 1 | 27 | | -0.207461 |
| 3 3 | 1 1 | 34 | | -0.207461 |
| 5 5 | 1 1 | 41 | | 0.796117 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.065213 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.057943 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.048618 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.043368 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.043368 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.047684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.195580
Printed all double excitations greater than 0.041815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3856 %
Double Excitation Contribution : 5.6144 %
||T1||/||T2|| : 4.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.829650 |
| 5 5 | 1 1 | 41 | | -0.478934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.058154 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.056116 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.056116 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.070876 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.050062 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.070876 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.050062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194305
Printed all double excitations greater than 0.047389
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 0.6546626118 17.8142758585
2 0.7204360284 19.6040615684
3 0.8158839850 22.2013325859
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.141833705317751
@@ 1 2 -108.076060288715752
@@ 1 3 -107.980612332175554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0640 %
Double Excitation Contribution (+/-): 0.2596 % / 0.6764 %
||T1||/||T2|| : 10.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.852883 |
| 5 5 | 1 1 | 41 | | 0.439650 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.024912 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.019648 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.024912 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.019648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.2558 % / 1.0556 %
||T1||/||T2|| : 8.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.452854 |
| 1 1 | 2 2 | 15 | | 0.573877 |
| 5 5 | 1 1 | 41 | | 0.665516 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.023095 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.027940 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.023335 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.023335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0829 %
Double Excitation Contribution (+/-): 0.4280 % / 1.4892 %
||T1||/||T2|| : 7.1527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.787604 |
| 5 5 | 1 1 | 41 | | -0.569313 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.036995 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.032693 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.032693 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.033961 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.033961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.027692
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.6081471333 16.5485253012
2 0.7379109238 20.0795776589
3 0.8626964283 23.4751639660
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.188349183819568
@@ 2 2 -108.058585393399269
@@ 2 3 -107.933799888886512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3515 %
Double Excitation Contribution : 5.6485 %
||T1||/||T2|| : 4.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.953186 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.115801 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061735 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.075069 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052184 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.051754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194269
Printed all double excitations greater than 0.047533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1686 %
Double Excitation Contribution : 4.8314 %
||T1||/||T2|| : 4.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.969897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080115 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.065220 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050071 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.067036 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0272 %
Double Excitation Contribution : 3.9728 %
||T1||/||T2|| : 4.9164
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 | 15 | | 0.974679 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.040883 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069326 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050068 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.042336 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046224 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.043890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039864
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.5138341422 13.9821382638
2 0.7195767141 19.5806784359
3 0.8480641742 23.0770000789
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.282662174941763
@@ 2 2 -108.076919603050328
@@ 2 3 -107.948432142948320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9119 %
Double Excitation Contribution (+/-): 0.1849 % / 0.9032 %
||T1||/||T2|| : 9.5341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.958181 |
| 6 5 | 2 1 | 32 | | -0.252181 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022255 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036856 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026013 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6629 %
Double Excitation Contribution (+/-): 0.2733 % / 1.0638 %
||T1||/||T2|| : 8.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.974973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.023716 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.024236 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.033739 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.024461 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033147 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7642 %
Double Excitation Contribution (+/-): 0.2786 % / 0.9573 %
||T1||/||T2|| : 8.9396
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 | 15 | | 0.972621 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.024905 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025400 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022234
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.6081471333 16.5485253012
2 0.7379109238 20.0795776589
3 0.8626964283 23.4751639660
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.188349183819568
@@ 3 2 -108.058585393399241
@@ 3 3 -107.933799888886512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3515 %
Double Excitation Contribution : 5.6485 %
||T1||/||T2|| : 4.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.953186 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.075069 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052184 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.115801 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061735 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.051754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194269
Printed all double excitations greater than 0.047533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1686 %
Double Excitation Contribution : 4.8314 %
||T1||/||T2|| : 4.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.969897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080115 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.067036 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.050186 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.065220 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195109
Printed all double excitations greater than 0.043961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0272 %
Double Excitation Contribution : 3.9728 %
||T1||/||T2|| : 4.9164
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 | 18 | | 0.974679 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069326 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.042336 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.040883 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050068 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046224 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.043890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.5138341422 13.9821382638
2 0.7195767141 19.5806784359
3 0.8480641742 23.0770000789
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.282662174941763
@@ 3 2 -108.076919603050314
@@ 3 3 -107.948432142948334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9119 %
Double Excitation Contribution (+/-): 0.1849 % / 0.9032 %
||T1||/||T2|| : 9.5341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.958181 |
| 7 5 | 2 1 | 32 | | -0.252181 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036856 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026013 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022255 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6629 %
Double Excitation Contribution (+/-): 0.2733 % / 1.0638 %
||T1||/||T2|| : 8.5901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.974973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.023716 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.024236 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.033147 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.024721 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.033739 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7642 %
Double Excitation Contribution (+/-): 0.2786 % / 0.9573 %
||T1||/||T2|| : 8.9396
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 | 18 | | 0.972621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.024905 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025400 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.026610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022234
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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 0.8925334930 24.2870717994
2 0.8956995597 24.3732248547
3 1.1192672786 30.4568119514
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.903962824109556
@@ 4 2 -107.900796757486205
@@ 4 3 -107.677229038558181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2151 %
Double Excitation Contribution : 3.7849 %
||T1||/||T2|| : 5.0419
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 | 14 | | 0.692455 |
| 3 2 | 1 1 | 7 | | 0.692455 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044453 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041784 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041784 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2209 %
Double Excitation Contribution : 3.7791 %
||T1||/||T2|| : 5.0459
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 | 14 | | -0.692490 |
| 3 2 | 1 1 | 7 | | 0.692490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.011290 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.011290 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.016891 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.014575 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012407 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | 0.010642 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016891 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.010642 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012407 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.020913 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.016387 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.032678 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.019121 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016891 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012407 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.010642 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.014575 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.016891 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012407 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | 0.010642 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.014734 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | -0.014734 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | -0.014734 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.014734 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.028908 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | -0.010628 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.020913 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.032678 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.016387 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.019121 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.028908 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | 0.010628 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010387 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010599 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.008922 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010387 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038286 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.011142 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010387 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010599 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.010343 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.009467 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038286 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.032003 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.024828 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010599 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | -0.008352 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.014657 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.012334 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.032497 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | -0.016399 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | -0.013181 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.009920 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.032003 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.024828 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010599 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | 0.008352 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.010343 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.009467 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.008922 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.014657 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.032497 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | 0.016399 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.013181 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.009920 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.011142 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010387 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038286 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.012334 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038286 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.009920 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.009920 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.009505 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | -0.010420 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.009988 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009142 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.031623 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.019842 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.009505 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | 0.010420 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.008368 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.010516 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | 0.007959 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008368 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.009988 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009142 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.031623 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.019842 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.010516 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | -0.007959 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.008368 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.008368 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013951 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013951 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.015308 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.013737 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.009688 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.008422 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.008333 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.017716 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.013737 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.009688 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.017716 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.013737 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.008422 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.008333 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | 0.015308 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.013737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.007776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6419 %
Double Excitation Contribution : 91.3581 %
||T1||/||T2|| : 0.3076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.287404 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.569051 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.670147 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.196794 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.196794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.058794
Printed all double excitations greater than 0.191163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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 0.8785227001 23.9058187307
2 0.8971157930 24.4117625231
3 1.1035048566 30.0278946312
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.917973617008826
@@ 4 2 -107.899380524188672
@@ 4 3 -107.692991460525732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9441 %
Double Excitation Contribution (+/-): 0.2038 % / 0.8521 %
||T1||/||T2|| : 9.6800
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 | 14 | | 0.701556 |
| 3 2 | 1 1 | 7 | | 0.701556 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005369 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005369 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006930 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005475 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004364 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004894 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008583 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005337 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006245 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005185 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009815 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007964 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014873 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008989 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004894 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008583 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006245 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005337 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005475 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004364 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006930 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007468 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008373 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007468 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010388 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.014654 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004966 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004709 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005185 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009815 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.014873 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007964 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008989 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.010388 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.014654 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004709 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004966 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004817 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004411 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005341 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006059 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017522 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004893 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005777 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005698 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005174 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016193 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008921 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016830 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010544 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012616 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005373 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.004177 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005907 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007535 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007383 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006086 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011295 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016681 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005915 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008600 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006591 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.004972 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008921 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016830 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010544 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012616 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005373 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.004177 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005698 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005174 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004817 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.005907 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007535 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011295 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016681 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005915 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.008600 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006591 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.004972 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004893 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005777 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004411 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005341 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006059 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016193 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006086 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017522 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007383 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005333 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005319 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004964 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004462 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.015348 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009611 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.005333 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005319 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004238 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004586 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004964 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004462 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015348 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009611 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004586 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004238 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006737 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006737 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006097 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006405 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004610 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005435 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.005019 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004514 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.009548 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007008 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.005435 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006097 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.009548 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007008 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005019 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004514 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006405 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.004110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8385 %
Double Excitation Contribution (+/-): 0.2124 % / 0.9491 %
||T1||/||T2|| : 9.2247
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 | 14 | | -0.701870 |
| 3 2 | 1 1 | 7 | | 0.701870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008174 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004541 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005669 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005669 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007192 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005723 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004590 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007192 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005890 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010741 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008297 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015994 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.009596 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007192 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.005723 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004590 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007192 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004533 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.007599 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.004405 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004533 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.004405 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004533 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005514 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004533 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011506 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015361 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005262 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.004694 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005890 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010741 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015994 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008297 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.009596 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011506 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.015361 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004694 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005262 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005283 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005400 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005228 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004511 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005283 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006169 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020497 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004820 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005706 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005283 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005400 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005784 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005288 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017771 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008640 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016993 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010218 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012479 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005400 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005818 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007459 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008468 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005866 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011029 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016677 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005787 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.008575 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006685 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005045 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.008640 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.016993 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010218 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.012479 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005400 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005784 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005288 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005228 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005818 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007459 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.011029 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.016677 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.005787 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.008575 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.006685 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005045 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004820 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005706 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004511 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005283 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006169 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017771 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.005866 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020497 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008468 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005045 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005045 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.005341 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005461 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004741 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.015301 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.009840 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.005341 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.005461 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004689 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004741 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.015301 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009840 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004689 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006940 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.006940 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007109 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.004492 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006045 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004857 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.005029 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004671 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010697 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009068 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.004738 |
| 6 5 3 1 | 5 6 1 2 | 19 20 | (-) 4780 | -0.004356 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.004492 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.005029 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007109 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.010697 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009068 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.004671 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006045 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004857 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004738 |
| 6 7 3 3 | 3 2 1 1 | 17 38 | (-) 5228 | 0.004356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.004311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0052 %
Double Excitation Contribution (+/-): 0.9048 % / 99.0900 %
||T1||/||T2|| : 0.0072
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 | 14 | | -0.004844 |
| 2 3 | 2 1 | 15 | | -0.001631 |
| 3 2 | 1 1 | 7 | | 0.004844 |
| 3 2 | 2 1 | 8 | | 0.001631 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.596104 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.693904 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.207514 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.207514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.001446
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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 0.6887944312 18.7430499089
2 0.7084695325 19.2784366504
3 0.7376975128 20.0737704507
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.107701885954143
@@ 5 2 -108.088026784631580
@@ 5 3 -108.058798804379279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5493 %
Double Excitation Contribution : 3.4507 %
||T1||/||T2|| : 5.2895
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 | 29 | | -0.674931 |
| 7 3 | 1 1 | 37 | | 0.674931 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.059519 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.059519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3564 %
Double Excitation Contribution : 4.6436 %
||T1||/||T2|| : 4.5315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.734447 |
| 5 1 | 1 2 | 15 | | 0.473964 |
| 6 2 | 1 1 | 29 | | 0.289969 |
| 7 3 | 1 1 | 37 | | 0.289969 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.047545 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.048007 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.077400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4720 %
Double Excitation Contribution : 5.5280 %
||T1||/||T2|| : 4.1340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.485909 |
| 1 5 | 2 1 | 46 | | 0.325253 |
| 5 1 | 1 2 | 15 | | 0.768649 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.058268 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.066799 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.054977 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.048150 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.048150 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.054977 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.054625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194393
Printed all double excitations greater than 0.047023
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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 0.6056782482 16.4813435188
2 0.6474243467 17.6173126449
3 0.6686169187 18.1939918646
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.190818068972462
@@ 5 2 -108.149071970451317
@@ 5 3 -108.127879398429172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3929 %
Double Excitation Contribution (+/-): 0.1509 % / 0.4563 %
||T1||/||T2|| : 12.7949
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 | 29 | | 0.638615 |
| 6 2 | 2 1 | 30 | | -0.230866 |
| 7 3 | 1 1 | 37 | | 0.638615 |
| 7 3 | 2 1 | 38 | | -0.230866 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.005735 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.005735 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004364 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009235 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004052 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003631 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005025 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007398 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003135 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003928 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003942 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.005977 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.009936 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004748 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.007593 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003425 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005214 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.003911 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012149 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003365 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003135 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003928 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003942 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.005977 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004748 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007593 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003425 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005214 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.003911 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.009936 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007054 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009235 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007965 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004052 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.003903 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004397 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003290 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003432 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012149 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004364 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003365 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007398 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003631 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005025 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.005739 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004891 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.005739 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004891 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003404 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003404 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003844 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003395 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003241 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004114 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008363 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008363 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004775 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004087 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009048 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004336 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009048 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004336 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004114 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005116 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006089 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003798 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003472 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003390 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009089 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005593 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003766 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003151 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003723 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005073 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006754 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003384 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004061 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009089 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004061 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006674 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003390 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004001 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005499 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003128 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003844 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003395 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003241 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009048 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004336 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004114 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008363 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004775 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004087 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004114 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009048 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004336 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005116 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006089 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003798 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008363 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009089 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004061 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003390 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003472 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006674 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003390 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005593 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003766 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003723 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005073 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006754 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003384 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009089 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004061 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003151 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004001 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005499 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003128 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003928 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003928 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.007054 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007965 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.003903 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004397 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003290 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.003117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3501 %
Double Excitation Contribution (+/-): 0.1266 % / 0.5233 %
||T1||/||T2|| : 12.3642
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 | 29 | | -0.671802 |
| 6 2 | 2 1 | 30 | | 0.205573 |
| 7 3 | 1 1 | 37 | | 0.671802 |
| 7 3 | 2 1 | 38 | | -0.205573 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004607 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008959 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010506 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004300 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.007777 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006097 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.005906 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005490 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.003955 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005135 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003951 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004015 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003491 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004022 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004244 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004243 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004197 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004199 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006731 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005775 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.009279 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003562 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.005729 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003495 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004198 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013044 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003530 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003491 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004022 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004244 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004243 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004197 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005775 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009279 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003562 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005729 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003495 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004198 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004199 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006731 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004015 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007541 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008959 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010506 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004475 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.005906 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003785 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005490 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.003955 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004300 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013044 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004607 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003530 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005135 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.007777 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006097 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003951 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003877 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003877 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004165 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003637 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003367 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004091 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008559 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.004668 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003954 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009516 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004705 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005630 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004281 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005340 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006292 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004109 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003649 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003615 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003516 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003533 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005191 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009055 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.005690 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.006888 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005202 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003362 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005217 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007284 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003777 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004270 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003509 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005205 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004165 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003637 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003367 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005630 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004281 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003649 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008558 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004668 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003615 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003954 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004091 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009516 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004705 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005340 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006292 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004109 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003509 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003516 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005191 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003533 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.005690 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006888 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003362 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005217 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007284 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003777 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009055 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004270 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005202 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005205 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004082 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005519 |
| 6 4 3 1 | 1 3 1 2 | 15 6 | (-) 6258 | 0.003229 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005998 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004680 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003305 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006188 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004082 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005519 |
| 4 3 5 2 | 2 7 1 1 | 24 13 | (-) 6442 | -0.003229 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005998 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007541 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004475 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003785 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004680 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003305 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.003225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1511 %
Double Excitation Contribution (+/-): 0.1612 % / 0.6876 %
||T1||/||T2|| : 10.8075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.651129 |
| 1 5 | 2 1 | 46 | | 0.243338 |
| 5 1 | 1 2 | 15 | | 0.648338 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003969 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.005716 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009197 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004174 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.004848 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005820 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.003741 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.012142 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.007068 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009281 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.012518 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004687 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005725 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.012518 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004687 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.011257 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009509 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005320 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.015495 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004895 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.009667 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006679 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006877 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017678 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.007651 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.010695 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005157 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.003842 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006679 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006877 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017678 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005157 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004895 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.007651 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.010695 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.003842 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.009667 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.015495 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.011088 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.011088 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.008858 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007595 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004123 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.004962 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006286 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006613 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004766 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004998 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.006145 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006606 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.005621 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004587 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.003853 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.003990 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.015065 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005863 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009196 |
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.004897 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.003990 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.014028 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.003895 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004900 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015343 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007361 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.010634 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005149 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.008317 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004014 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.004766 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.007375 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.006561 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005014 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004318 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005149 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.003853 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.015065 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005863 |
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.004897 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003990 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004587 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.003990 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009196 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.014028 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.003895 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004900 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015343 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007361 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.010634 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.008317 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004014 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.004766 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005149 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.007375 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.006561 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005014 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004318 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005149 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004318 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.003685
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.5484818495 14.9249503400
2 0.7572790930 20.6066123540
3 0.9163337156 24.9347088004
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.248014467611682
@@ 6 2 -108.039217224143158
@@ 6 3 -107.880162601525939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1251 %
Double Excitation Contribution : 4.8749 %
||T1||/||T2|| : 4.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.950171 |
| 6 1 | 2 2 | 10 | | -0.196868 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.102609 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.047446 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.066105 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057066 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0368 %
Double Excitation Contribution : 4.9632 %
||T1||/||T2|| : 4.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.968478 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.050714 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.069237 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.067674 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.051126 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.061662 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.048666 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.060130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4374 %
Double Excitation Contribution : 4.5626 %
||T1||/||T2|| : 4.5735
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 | 17 | | 0.968556 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049031 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.057417 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048723 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.074916 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046941 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.059830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042720
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.4942510407 13.4492549646
2 0.7481871509 20.3592080229
3 0.9068576606 24.6768522264
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.302245276450194
@@ 6 2 -108.048309166291972
@@ 6 3 -107.889638656548939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9454 %
Double Excitation Contribution (+/-): 0.2074 % / 0.8472 %
||T1||/||T2|| : 9.6860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.958315 |
| 6 1 | 2 2 | 10 | | -0.254113 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025243 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035519 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021195 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.024185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6461 %
Double Excitation Contribution (+/-): 0.1970 % / 1.1569 %
||T1||/||T2|| : 8.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.980806 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025358 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.034614 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.035036 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025595 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.035648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.2826 % / 1.0844 %
||T1||/||T2|| : 8.4944
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 | 17 | | 0.974719 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029669 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024658 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.027371 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028187 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023383
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.5484818495 14.9249503400
2 0.7572790930 20.6066123540
3 0.9163337156 24.9347088004
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.248014467611682
@@ 7 2 -108.039217224143130
@@ 7 3 -107.880162601525953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1251 %
Double Excitation Contribution : 4.8749 %
||T1||/||T2|| : 4.4174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.950171 |
| 7 1 | 2 2 | 10 | | -0.196868 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.066105 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057066 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.102609 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.047446 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0368 %
Double Excitation Contribution : 4.9632 %
||T1||/||T2|| : 4.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.968478 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.051126 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.067674 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.061662 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.069237 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.050714 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.048666 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.060130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4374 %
Double Excitation Contribution : 4.5626 %
||T1||/||T2|| : 4.5735
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 | 20 | | 0.968556 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.049031 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046941 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.059830 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048723 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.057417 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.074916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195384
Printed all double excitations greater than 0.042720
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.4942510407 13.4492549646
2 0.7481871509 20.3592080229
3 0.9068576606 24.6768522264
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.302245276450179
@@ 7 2 -108.048309166291958
@@ 7 3 -107.889638656548954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9454 %
Double Excitation Contribution (+/-): 0.2074 % / 0.8472 %
||T1||/||T2|| : 9.6860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.958315 |
| 7 1 | 2 2 | 10 | | -0.254113 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035519 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021195 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025243 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.024185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6461 %
Double Excitation Contribution (+/-): 0.1970 % / 1.1569 %
||T1||/||T2|| : 8.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.980806 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025595 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.035036 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.034614 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025358 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.035648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198641
Printed all double excitations greater than 0.023271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6330 %
Double Excitation Contribution (+/-): 0.2826 % / 1.0844 %
||T1||/||T2|| : 8.4944
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 | 20 | | 0.974719 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028187 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031217 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024658 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029669 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.027371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023383
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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 0.6812179643 18.5368837570
2 0.6887944312 18.7430499079
3 1.1740680737 31.9480174435
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.115278352859690
@@ 8 2 -108.107701885992967
@@ 8 3 -107.622428243399597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5246 %
Double Excitation Contribution : 2.4754 %
||T1||/||T2|| : 6.2768
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 | 15 | | -0.674051 |
| 7 2 | 1 1 | 7 | | 0.674051 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010760 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.006532 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012075 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009376 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009190 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.015770 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009190 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012350 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007694 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008191 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010729 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010729 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007694 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008191 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007484 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010760 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.006532 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012075 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.015770 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009190 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009376 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009190 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012350 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007484 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008304 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006341 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007383 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006721 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018835 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009368 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007482 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007005 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017418 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.009530 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007093 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.009788 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.018835 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009368 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007482 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010288 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.012770 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008130 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017418 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007093 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.018862 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008819 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010187 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010187 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007176 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.018862 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.008819 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007176 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011317 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008304 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006341 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007383 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006721 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007482 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017418 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017418 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.009530 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007093 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.009788 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.018835 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009368 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018835 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009368 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010288 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.012770 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007482 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008130 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007005 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007093 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010187 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007176 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010187 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.018862 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.008819 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.018862 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008819 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007176 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011317 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.010760 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.006532 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.026170 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015723 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009190 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006883 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007124 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.009351 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.019511 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.018180 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009328 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.006999 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009190 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011096 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012075 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.011754 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.008817 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.016599 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.012374 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012350 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013431 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006352 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010503 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007685 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.010760 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.006532 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.018180 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009328 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.006999 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009190 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.009351 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.019511 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012075 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.026170 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015723 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009190 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006883 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.016599 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.011754 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.008817 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.012374 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012350 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013431 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006352 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010503 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007685 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011096 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.006293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5493 %
Double Excitation Contribution : 3.4507 %
||T1||/||T2|| : 5.2895
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 | 15 | | 0.674931 |
| 7 2 | 1 1 | 7 | | 0.674931 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.059519 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.059519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1973 %
Double Excitation Contribution : 5.8027 %
||T1||/||T2|| : 4.0290
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 | 16 | | 0.662437 |
| 7 2 | 2 1 | 8 | | -0.662446 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.053524 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.050453 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.053523 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.050453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.194111
Printed all double excitations greater than 0.048178
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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 0.6474246610 17.6173211981
2 0.6771503839 18.4261992642
3 1.1173958626 30.4058881316
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.149071656127759
@@ 8 2 -108.119345933248837
@@ 8 3 -107.679100454557371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3501 %
Double Excitation Contribution (+/-): 0.1266 % / 0.5233 %
||T1||/||T2|| : 12.3643
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 | 15 | | 0.671801 |
| 6 3 | 2 1 | 16 | | -0.205577 |
| 7 2 | 1 1 | 7 | | 0.671800 |
| 7 2 | 2 1 | 8 | | -0.205577 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004023 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004530 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005951 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004078 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003501 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004942 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003501 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003786 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004942 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004078 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003877 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004023 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007541 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005951 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004474 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004530 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003877 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004165 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003637 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003367 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009514 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004705 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004088 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.003649 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004670 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003953 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005631 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004282 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005342 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006291 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004107 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008561 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003618 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005694 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.006887 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005200 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003361 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003517 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009053 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004270 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005191 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003509 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003305 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005217 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007282 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003777 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003534 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005204 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004165 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003637 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003367 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008561 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004670 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003618 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003953 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005631 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004282 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009514 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004705 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005342 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006291 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004088 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004107 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.003649 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003517 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005191 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005694 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.006887 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003361 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005217 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007282 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003777 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003509 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003305 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009053 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004270 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003534 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005200 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005204 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003489 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004081 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005518 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004244 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003229 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.013175 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006007 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004248 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004190 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005778 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.009280 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.008828 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004523 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003444 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004681 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005315 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006001 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003562 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.005729 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003495 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004197 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007775 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006097 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006186 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004195 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006732 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005136 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003951 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003489 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004081 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005518 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004244 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003229 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007541 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.008828 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004523 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004474 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003444 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004681 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004248 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004190 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005778 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.009280 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006001 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.013175 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006007 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007775 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003562 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.005729 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003495 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004197 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006097 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006186 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004195 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006732 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005136 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003951 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005315 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.003225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9667 %
Double Excitation Contribution (+/-): 0.1560 % / 0.8773 %
||T1||/||T2|| : 9.7864
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 | 15 | | 0.678438 |
| 7 2 | 1 1 | 7 | | -0.678438 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030532 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1447 %
Double Excitation Contribution (+/-): 0.8242 % / 76.0311 %
||T1||/||T2|| : 0.5488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.448963 |
| 8 1 | 1 2 | 4 | | -0.108769 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.569046 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.569051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.096218
Printed all double excitations greater than 0.175334
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -108.7964963171495896
Iter. 1: Coupled cluster CC3 energy : -108.8068538670271579
Iter. 2: Coupled cluster CC3 energy : -108.8068864017692619
Iter. 3: Coupled cluster CC3 energy : -108.8070873515518002
Iter. 4: Coupled cluster CC3 energy : -108.8070883742158657
Iter. 5: Coupled cluster CC3 energy : -108.8070881517452761
Iter. 6: Coupled cluster CC3 energy : -108.8070883248673937
Iter. 7: Coupled cluster CC3 energy : -108.8070883868734882
Iter. 8: Coupled cluster CC3 energy : -108.8070883872957353
CC3 energy converged to within 0.10D-07 is -108.807088387296
Final 2-norm of the CC vector function: 5.12417304D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.7964963171
Total CC3 energy: -108.8070883873
+--------------------------------------------+
! 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: 6915
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= 0.821145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7250074161 19.7284553551
2 0.7638182439 20.7845517019
3 0.8189443872 22.2846103670
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.082080971178002
@@ 1 2 -108.043270143375040
@@ 1 3 -107.988144000083793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6422 %
Double Excitation Contribution : 6.3578 %
||T1||/||T2|| : 3.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.925152 |
| 1 1 | 2 2 | 15 | | -0.193878 |
| 5 5 | 1 1 | 41 | | -0.195588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063712 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081975 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057975 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081975 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057975 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193538
Printed all double excitations greater than 0.050429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8035 %
Double Excitation Contribution : 5.1965 %
||T1||/||T2|| : 4.2713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.247962 |
| 1 1 | 2 2 | 15 | | 0.408576 |
| 2 2 | 1 1 | 27 | | -0.207759 |
| 3 3 | 1 1 | 34 | | -0.207759 |
| 5 5 | 1 1 | 41 | | 0.793784 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072280 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063825 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053786 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050994 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050994 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6809 %
Double Excitation Contribution : 7.3191 %
||T1||/||T2|| : 3.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.821998 |
| 5 5 | 1 1 | 41 | | -0.475678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.068926 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.068893 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.068893 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.083053 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.055014 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.083053 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.055014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054108
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= 0.818944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.725005 19.728379
2 0.763818 20.784532
3 0.818942 22.284548
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.988146291737834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6422 %
Double Excitation Contribution : 6.3578 %
||T1||/||T2|| : 3.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.925152 |
| 1 1 | 2 2 | 15 | | -0.193877 |
| 5 5 | 1 1 | 41 | | -0.195592 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063712 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081975 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057975 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081975 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057975 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193538
Printed all double excitations greater than 0.050429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8035 %
Double Excitation Contribution : 5.1965 %
||T1||/||T2|| : 4.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.247977 |
| 1 1 | 2 2 | 15 | | 0.408567 |
| 2 2 | 1 1 | 27 | | -0.207759 |
| 3 3 | 1 1 | 34 | | -0.207759 |
| 5 5 | 1 1 | 41 | | 0.793785 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072280 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063825 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053786 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050994 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050994 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194734
Printed all double excitations greater than 0.045592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6809 %
Double Excitation Contribution : 7.3191 %
||T1||/||T2|| : 3.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.822004 |
| 5 5 | 1 1 | 41 | | -0.475667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.068926 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.068892 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.068892 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.083053 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.055014 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.083053 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.055014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054108
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= 0.763818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.725022 19.728858
2 0.763830 20.784873
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.043258327344915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6684 %
Double Excitation Contribution : 6.3316 %
||T1||/||T2|| : 3.8463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.925293 |
| 1 1 | 2 2 | 15 | | -0.193852 |
| 5 5 | 1 1 | 41 | | -0.195622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063468 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081748 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057907 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081748 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057907 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193565
Printed all double excitations greater than 0.050325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8193 %
Double Excitation Contribution : 5.1807 %
||T1||/||T2|| : 4.2781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.248231 |
| 1 1 | 2 2 | 15 | | 0.408520 |
| 2 2 | 1 1 | 27 | | -0.207718 |
| 3 3 | 1 1 | 34 | | -0.207718 |
| 5 5 | 1 1 | 41 | | 0.793850 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.072117 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.063702 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | -0.053668 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050851 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050851 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.051158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194750
Printed all double excitations greater than 0.045522
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.725022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.725033 19.729145
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.082055628451897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6864 %
Double Excitation Contribution : 6.3136 %
||T1||/||T2|| : 3.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.925388 |
| 1 1 | 2 2 | 15 | | -0.193865 |
| 5 5 | 1 1 | 41 | | -0.195633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063307 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081590 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.057859 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081590 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.057859 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.052633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193583
Printed all double excitations greater than 0.050254
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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= 0.815884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6532742858 17.7764975841
2 0.7197794555 19.5861953111
3 0.8138795003 22.1467877845
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.153814101541457
@@ 1 2 -108.087308931757619
@@ 1 3 -107.993208886950569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8497 %
Double Excitation Contribution (+/-): 0.3262 % / 0.8241 %
||T1||/||T2|| : 9.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.853504 |
| 5 5 | 1 1 | 41 | | 0.436429 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028616 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3626 %
Double Excitation Contribution (+/-): 0.3226 % / 1.3148 %
||T1||/||T2|| : 7.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.441085 |
| 1 1 | 2 2 | 15 | | 0.574244 |
| 5 5 | 1 1 | 41 | | 0.670735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026158 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032813 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027277 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4510 %
Double Excitation Contribution (+/-): 0.5684 % / 1.9805 %
||T1||/||T2|| : 6.1832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.785713 |
| 5 5 | 1 1 | 41 | | -0.567805 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.042846 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040126 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040126 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.040119 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.040119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031931
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= 0.813880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653272 17.776440
2 0.719775 19.586082
3 0.813872 22.146587
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.993216261183591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8496 %
Double Excitation Contribution (+/-): 0.3262 % / 0.8242 %
||T1||/||T2|| : 9.2698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.853514 |
| 5 5 | 1 1 | 41 | | 0.436412 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028616 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3626 %
Double Excitation Contribution (+/-): 0.3226 % / 1.3148 %
||T1||/||T2|| : 7.7506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.441069 |
| 1 1 | 2 2 | 15 | | 0.574236 |
| 5 5 | 1 1 | 41 | | 0.670752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026158 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032813 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027277 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4511 %
Double Excitation Contribution (+/-): 0.5684 % / 1.9805 %
||T1||/||T2|| : 6.1832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.785724 |
| 5 5 | 1 1 | 41 | | -0.567793 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | -0.042846 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040126 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040126 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.040119 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.040119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.031931
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= 0.719775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653290 17.776921
2 0.719769 19.585915
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.087319244703380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8556 %
Double Excitation Contribution (+/-): 0.3241 % / 0.8203 %
||T1||/||T2|| : 9.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.853587 |
| 5 5 | 1 1 | 41 | | 0.436362 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028518 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3729 %
Double Excitation Contribution (+/-): 0.3204 % / 1.3066 %
||T1||/||T2|| : 7.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.441255 |
| 1 1 | 2 2 | 15 | | 0.574175 |
| 5 5 | 1 1 | 41 | | 0.670763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026049 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.032633 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.027155 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.027155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025511
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.653290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.653305 17.777335
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.153783308863652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8597 %
Double Excitation Contribution (+/-): 0.3227 % / 0.8176 %
||T1||/||T2|| : 9.3110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.853636 |
| 5 5 | 1 1 | 41 | | 0.436325 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.028448 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.028448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021357
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.862696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6070151708 16.5177230351
2 0.7365124039 20.0415219984
3 0.8581650391 23.3518585957
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.200073216453717
@@ 2 2 -108.070575983378276
@@ 2 3 -107.948923348151894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9376 %
Double Excitation Contribution : 7.0624 %
||T1||/||T2|| : 3.6276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.945709 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.135536 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068336 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089034 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.058009 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.059061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9533 %
Double Excitation Contribution : 6.0467 %
||T1||/||T2|| : 3.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.963856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.075268 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054663 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078050 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0648 %
Double Excitation Contribution : 4.9352 %
||T1||/||T2|| : 4.3889
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 | 15 | | 0.970161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.046496 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.078776 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058347 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.048997 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054229 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044431
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= 0.858165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607016 16.517747
2 0.736510 20.041461
3 0.858168 23.351931
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.948920681066610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9376 %
Double Excitation Contribution : 7.0624 %
||T1||/||T2|| : 3.6276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.945709 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.135536 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068336 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089034 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.058009 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.059061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9534 %
Double Excitation Contribution : 6.0466 %
||T1||/||T2|| : 3.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.963856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.075268 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054663 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078050 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0647 %
Double Excitation Contribution : 4.9353 %
||T1||/||T2|| : 4.3889
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 | 15 | | 0.970161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | -0.046496 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.078776 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058347 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | -0.048997 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054230 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.052432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044431
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= 0.736510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607084 16.519595
2 0.736527 20.041914
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.070561574260950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9920 %
Double Excitation Contribution : 7.0080 %
||T1||/||T2|| : 3.6427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.946014 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134798 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068170 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.088479 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057848 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.058710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0049 %
Double Excitation Contribution : 5.9951 %
||T1||/||T2|| : 3.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.964127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.092909 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.074876 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054532 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.077611 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193912
Printed all double excitations greater than 0.048970
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607153 16.521486
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.199934947536136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0436 %
Double Excitation Contribution : 6.9564 %
||T1||/||T2|| : 3.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.946304 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.134091 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.068000 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.087966 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.057691 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.058393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052750
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.848064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5139005939 13.9839465064
2 0.7188685035 19.5614070447
3 0.8443070503 22.9747635363
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.293187793394921
@@ 2 2 -108.088219883813849
@@ 2 3 -107.962781337016068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
||T1||/||T2|| : 8.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.956770 |
| 6 5 | 2 1 | 32 | | -0.253293 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023603 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024059 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023449 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043274 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028882 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3353 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
||T1||/||T2|| : 7.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.972996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038752 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026604 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038312 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4435 %
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
||T1||/||T2|| : 7.9529
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 | 15 | | 0.971713 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.028555 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029612 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024952
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= 0.844307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513897 13.983857
2 0.718861 19.561211
3 0.844304 22.974683
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.962784285854198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
||T1||/||T2|| : 8.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.956770 |
| 6 5 | 2 1 | 32 | | -0.253292 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023603 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024059 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023449 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043274 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028882 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3353 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
||T1||/||T2|| : 7.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.972998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038752 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026604 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038312 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4436 %
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
||T1||/||T2|| : 7.9529
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 | 15 | | 0.971714 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.028555 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.029612 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024952
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= 0.718861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513947 13.985207
2 0.718861 19.561192
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.088227779832295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.2197 % / 1.0892 %
||T1||/||T2|| : 8.6833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.956839 |
| 6 5 | 2 1 | 32 | | -0.253179 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023484 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024005 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023318 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.043050 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028811 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3484 %
Double Excitation Contribution (+/-): 0.3418 % / 1.3098 %
||T1||/||T2|| : 7.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.973083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027461 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.026959 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038564 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026547 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038116 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025703
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514029 13.987436
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.293059549152289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7036 %
Double Excitation Contribution (+/-): 0.2180 % / 1.0784 %
||T1||/||T2|| : 8.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.956941 |
| 6 5 | 2 1 | 32 | | -0.253012 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023315 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023932 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.023131 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.042696 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028692 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.862696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6070151708 16.5177230351
2 0.7365124039 20.0415219984
3 0.8581650391 23.3518585957
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.200073216453717
@@ 3 2 -108.070575983378248
@@ 3 3 -107.948923348151908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9376 %
Double Excitation Contribution : 7.0624 %
||T1||/||T2|| : 3.6276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.945709 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089034 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.058009 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.135536 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068336 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.059061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9533 %
Double Excitation Contribution : 6.0467 %
||T1||/||T2|| : 3.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.963856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078050 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055154 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.075268 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0648 %
Double Excitation Contribution : 4.9352 %
||T1||/||T2|| : 4.3889
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 | 18 | | 0.970161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.078776 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.048997 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.046496 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058347 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054229 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044431
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= 0.858165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607016 16.517747
2 0.736510 20.041461
3 0.858168 23.351931
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.948920681066625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9376 %
Double Excitation Contribution : 7.0624 %
||T1||/||T2|| : 3.6276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.945709 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089034 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.058009 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.135536 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068336 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.059061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192808
Printed all double excitations greater than 0.053150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9534 %
Double Excitation Contribution : 6.0466 %
||T1||/||T2|| : 3.9418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.963856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.093538 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078050 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055154 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.075268 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193859
Printed all double excitations greater than 0.049180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0647 %
Double Excitation Contribution : 4.9353 %
||T1||/||T2|| : 4.3889
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 | 18 | | 0.970161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.078776 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | -0.048997 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | -0.046496 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058347 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054230 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.052432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044431
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= 0.736510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607084 16.519595
2 0.736527 20.041914
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.070561574260921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9920 %
Double Excitation Contribution : 7.0080 %
||T1||/||T2|| : 3.6427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.946014 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.088479 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057848 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134798 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068170 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.058710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0049 %
Double Excitation Contribution : 5.9951 %
||T1||/||T2|| : 3.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.964127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.092909 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.077611 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055011 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.074876 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193912
Printed all double excitations greater than 0.048970
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607153 16.521486
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.199934947536136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0436 %
Double Excitation Contribution : 6.9564 %
||T1||/||T2|| : 3.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.946304 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.087966 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.057691 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.134091 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.068000 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.058393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052750
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.848064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5139005939 13.9839465064
2 0.7188685035 19.5614070447
3 0.8443070503 22.9747635363
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.293187793394921
@@ 3 2 -108.088219883813821
@@ 3 3 -107.962781337016082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
||T1||/||T2|| : 8.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.956770 |
| 7 5 | 2 1 | 32 | | -0.253293 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043274 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028882 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023603 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024059 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3353 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
||T1||/||T2|| : 7.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.972996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038312 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027019 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038752 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4435 %
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
||T1||/||T2|| : 7.9529
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 | 18 | | 0.971713 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.028555 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029612 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024952
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= 0.844307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513897 13.983857
2 0.718861 19.561211
3 0.844304 22.974683
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.962784285854198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6827 %
Double Excitation Contribution (+/-): 0.2210 % / 1.0963 %
||T1||/||T2|| : 8.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.956770 |
| 7 5 | 2 1 | 32 | | -0.253292 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043274 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028882 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023603 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024059 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031612 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3353 %
Double Excitation Contribution (+/-): 0.3447 % / 1.3200 %
||T1||/||T2|| : 7.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.972998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027651 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.027108 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038312 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027019 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038752 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4436 %
Double Excitation Contribution (+/-): 0.3556 % / 1.2008 %
||T1||/||T2|| : 7.9529
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 | 18 | | 0.971714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.028555 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.029612 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.031757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024952
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= 0.718861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513947 13.985207
2 0.718861 19.561192
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.088227779832252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.2197 % / 1.0892 %
||T1||/||T2|| : 8.6833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.956839 |
| 7 5 | 2 1 | 32 | | -0.253179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.043050 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028811 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023484 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024005 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031431 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3484 %
Double Excitation Contribution (+/-): 0.3418 % / 1.3098 %
||T1||/||T2|| : 7.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.973083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | 0.027461 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | 0.026959 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038116 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026958 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038564 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025703
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514029 13.987436
Converged root to diff. -0.000082 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.293059549152289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7036 %
Double Excitation Contribution (+/-): 0.2180 % / 1.0784 %
||T1||/||T2|| : 8.7256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.956941 |
| 7 5 | 2 1 | 32 | | -0.253012 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.042696 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028692 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023315 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023932 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031171 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.023131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198699
Printed all double excitations greater than 0.022772
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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= 1.119267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8883086117 24.1721069308
2 0.8914989921 24.2589215958
3 1.0256737177 27.9100016051
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.918779775567074
@@ 4 2 -107.915589395235003
@@ 4 3 -107.781414669643468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3332 %
Double Excitation Contribution : 4.6668 %
||T1||/||T2|| : 4.5197
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 | 14 | | 0.689297 |
| 3 2 | 1 1 | 7 | | 0.689297 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049681 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047571 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047571 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2732 %
Double Excitation Contribution : 4.7268 %
||T1||/||T2|| : 4.4895
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 | 14 | | -0.689086 |
| 3 2 | 1 1 | 7 | | 0.689086 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043899 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043899 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043899 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5243 %
Double Excitation Contribution : 97.4757 %
||T1||/||T2|| : 0.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.149570 |
| 8 5 | 1 1 | 21 | | 0.051041 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.564025 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.716676 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.203972 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.203972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.031776
Printed all double excitations greater than 0.197460
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= 1.025674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888431 24.175439
2 0.891622 24.262270
3 1.028051 27.974703
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= 1.028051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888429 24.175387
2 0.891620 24.262217
3 1.027993 27.973111
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.779095436527797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3628 %
Double Excitation Contribution : 4.6372 %
||T1||/||T2|| : 4.5349
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 | 14 | | 0.689403 |
| 3 2 | 1 1 | 7 | | 0.689403 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049507 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047399 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047399 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195308
Printed all double excitations greater than 0.043068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3055 %
Double Excitation Contribution : 4.6945 %
||T1||/||T2|| : 4.5057
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 | 14 | | -0.689202 |
| 3 2 | 1 1 | 7 | | 0.689202 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043730 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043730 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043730 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5848 %
Double Excitation Contribution : 97.4152 %
||T1||/||T2|| : 0.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.151472 |
| 8 5 | 1 1 | 21 | | 0.051334 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.564883 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.715141 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | -0.204235 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | -0.204235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.032154
Printed all double excitations greater than 0.197398
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= 0.891620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888600 24.180036
2 0.891790 24.266852
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= 0.891790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888600 24.180032
2 0.891790 24.266849
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 -107.915298084856559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4019 %
Double Excitation Contribution : 4.5981 %
||T1||/||T2|| : 4.5550
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 | 14 | | 0.689544 |
| 3 2 | 1 1 | 7 | | 0.689544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049276 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047170 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047170 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195348
Printed all double excitations greater than 0.042886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3480 %
Double Excitation Contribution : 4.6520 %
||T1||/||T2|| : 4.5273
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 | 14 | | -0.689356 |
| 3 2 | 1 1 | 7 | | 0.689356 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043505 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.043505 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.043505 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.043505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043137
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.888602 24.180100
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.918486048249761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4019 %
Double Excitation Contribution : 4.5981 %
||T1||/||T2|| : 4.5550
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 | 14 | | 0.689544 |
| 3 2 | 1 1 | 7 | | 0.689544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049276 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047170 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047170 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195348
Printed all double excitations greater than 0.042886
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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= 1.103505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8748442825 23.8057238948
2 0.8930296392 24.3005726227
3 1.0049115568 27.3450344694
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.932244104802464
@@ 4 2 -107.914058748111742
@@ 4 3 -107.802176830486061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6696 %
Double Excitation Contribution (+/-): 0.2582 % / 1.0723 %
||T1||/||T2|| : 8.6118
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 | 14 | | 0.700627 |
| 3 2 | 1 1 | 7 | | 0.700627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005453 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005453 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007402 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006754 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005136 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005230 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009166 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005394 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006590 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005725 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010549 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008390 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017828 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010298 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005230 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009166 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006590 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005394 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006754 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005136 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007402 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008237 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009291 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008237 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012895 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017772 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005900 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005766 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005725 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010549 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017828 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008390 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010298 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012895 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017772 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005766 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005900 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004971 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005019 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005684 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006330 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020321 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005124 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005967 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005824 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005498 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018679 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010226 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019374 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012683 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014747 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005792 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006163 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007857 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007854 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006458 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013282 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.019005 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006646 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009329 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007008 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005260 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010226 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019374 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012683 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014747 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005792 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005824 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005498 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004971 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006163 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007857 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013282 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.019005 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006646 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009329 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.007008 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005260 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005124 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005967 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005019 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005684 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006330 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018679 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006458 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020321 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007854 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006241 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005795 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005195 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004679 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018681 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011144 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006241 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005795 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004845 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005195 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004679 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018681 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011144 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004845 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006849 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006849 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006877 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006918 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004841 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006593 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006188 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005165 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010725 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007505 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006593 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006877 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010725 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007505 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006188 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005165 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006918 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.004614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5288 %
Double Excitation Contribution (+/-): 0.2716 % / 1.1995 %
||T1||/||T2|| : 8.1837
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 | 14 | | -0.700782 |
| 3 2 | 1 1 | 7 | | 0.700782 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008533 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005181 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005766 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005766 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007637 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007101 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005379 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007637 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006483 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011521 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008755 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019366 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011028 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007637 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007101 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005379 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007637 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004895 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.009012 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005172 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004895 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005172 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004895 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005932 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004895 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014267 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018804 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006264 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005821 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006483 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011521 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019366 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008755 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011028 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014267 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018804 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005821 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006264 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005664 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005867 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005333 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005130 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005664 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006436 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023215 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005058 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005891 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005664 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005867 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005925 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005638 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020450 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010043 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019581 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012448 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014713 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005867 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006090 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007788 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009026 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006244 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013110 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.019072 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006545 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009303 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007116 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005345 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010043 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019581 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012448 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014713 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005867 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005925 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005638 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005333 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006090 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007788 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013110 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.019072 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006545 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009303 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007116 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005345 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005058 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005891 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005130 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005664 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006436 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020450 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006244 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023215 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009026 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005345 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005345 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006373 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006076 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005009 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.019068 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011579 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006373 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006076 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004965 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005009 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019068 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011579 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004965 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007099 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007099 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008016 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005071 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006551 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006202 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005373 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011985 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009689 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005020 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005071 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006202 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.008016 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011985 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009689 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005373 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006551 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.004852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0203 %
Double Excitation Contribution (+/-): 0.8506 % / 99.1291 %
||T1||/||T2|| : 0.0142
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 | 14 | | -0.010045 |
| 3 2 | 1 1 | 7 | | 0.010045 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.565864 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.720522 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.211797 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.211797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.002849
Printed all double excitations greater than 0.199980
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= 1.004912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.874953 23.808691
2 0.893157 24.304027
3 1.007479 27.414889
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= 1.007479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.874954 23.808719
2 0.893158 24.304055
3 1.007414 27.413127
Converged root to diff. 0.000065 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.799674461476030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6792 %
Double Excitation Contribution (+/-): 0.2562 % / 1.0646 %
||T1||/||T2|| : 8.6436
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 | 14 | | 0.700661 |
| 3 2 | 1 1 | 7 | | 0.700661 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005454 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005454 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007393 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006708 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005110 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005223 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009153 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005394 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006580 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005708 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010528 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008380 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017700 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010256 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005223 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009153 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006580 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005394 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006708 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005110 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007393 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008215 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009263 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008215 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012800 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017677 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005883 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005728 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005708 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010528 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017700 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008380 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010256 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012800 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017677 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005728 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005883 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004967 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005000 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005676 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006326 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020223 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005123 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005968 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005822 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005495 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018590 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010170 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019278 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012605 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014672 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005780 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006161 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007855 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007852 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006455 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013204 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018921 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006618 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009306 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006998 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005250 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010170 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019278 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012605 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014672 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005780 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005822 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005495 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004967 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006161 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007855 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013204 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018921 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006618 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009306 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006998 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005250 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005123 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005968 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005000 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005676 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006326 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018590 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006455 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020223 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007852 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006220 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005786 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005189 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004673 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018559 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011102 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006220 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005786 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004840 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005189 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004673 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018559 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011102 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004840 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006849 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006849 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006855 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006900 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004836 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006560 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006161 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005147 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010697 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007498 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006560 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006855 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010697 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007498 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006161 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005147 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006900 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.004597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5400 %
Double Excitation Contribution (+/-): 0.2695 % / 1.1905 %
||T1||/||T2|| : 8.2155
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 | 14 | | -0.700822 |
| 3 2 | 1 1 | 7 | | 0.700822 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008533 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005159 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005768 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005768 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007628 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.007050 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005352 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007628 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006466 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011500 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008745 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019228 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010981 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007628 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.007050 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005352 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007628 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004884 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.008962 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005142 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004884 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005142 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004884 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005922 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004884 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014169 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018692 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006243 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005779 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006466 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011500 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019228 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008745 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.010981 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014169 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018692 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005779 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006243 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005656 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005854 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005330 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005110 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005656 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006432 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023114 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005056 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005892 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005656 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005854 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005923 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005635 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020358 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009981 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019480 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012365 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014632 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005854 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006089 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007785 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009021 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006240 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013025 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018981 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006517 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009279 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007105 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005336 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009981 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019480 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012365 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014632 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005854 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005923 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005635 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005330 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006089 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007785 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013025 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018981 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006517 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009279 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007105 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005336 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005056 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005892 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005110 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005656 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006432 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020358 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006240 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023114 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009021 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005336 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005336 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006352 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006062 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.005000 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018921 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011522 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006352 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006062 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004959 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005000 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018921 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011522 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004959 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007098 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007098 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007994 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005060 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006536 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006171 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005354 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011956 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009678 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005015 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005060 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006171 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007994 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011956 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009678 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005354 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006536 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.004833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0190 %
Double Excitation Contribution (+/-): 0.8523 % / 99.1287 %
||T1||/||T2|| : 0.0138
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 | 14 | | -0.009721 |
| 3 2 | 1 1 | 7 | | 0.009721 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.566991 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.719137 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | -0.212079 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | -0.212079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.002758
Printed all double excitations greater than 0.199981
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= 0.893158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875076 23.812035
2 0.893298 24.307888
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= 0.893298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875076 23.812037
2 0.893299 24.307889
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 -107.913789871656718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6896 %
Double Excitation Contribution (+/-): 0.2541 % / 1.0563 %
||T1||/||T2|| : 8.6782
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 | 14 | | 0.700696 |
| 3 2 | 1 1 | 7 | | 0.700696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005452 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005452 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007382 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006658 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005082 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005215 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009140 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005393 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006569 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005692 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010508 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008370 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017563 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010207 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005215 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009140 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006569 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005393 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006658 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005082 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007382 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008195 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009239 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008195 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012699 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017568 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005859 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005688 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005692 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010508 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017563 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008370 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010207 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012699 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017568 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005688 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005859 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004962 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004982 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005669 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006322 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020126 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005121 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005967 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005819 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005491 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018503 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010110 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019175 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012522 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014593 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005767 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006159 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007850 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007845 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006450 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013120 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018829 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006594 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009284 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006987 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005241 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010110 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019175 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012522 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014593 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005767 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005819 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005491 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004962 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006159 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007850 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013120 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018829 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006594 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009284 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006987 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005241 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005121 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005967 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004982 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005669 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006322 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018503 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006450 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020126 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007845 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006194 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005775 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005185 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004668 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018419 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011049 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006194 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005775 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004834 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005185 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004668 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018419 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011049 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004834 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006846 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006846 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006833 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006886 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004832 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006522 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006122 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005128 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010667 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007489 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006522 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006833 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010667 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007489 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006122 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005128 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006886 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.004579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.2672 % / 1.1809 %
||T1||/||T2|| : 8.2498
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 | 14 | | -0.700864 |
| 3 2 | 1 1 | 7 | | 0.700864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008526 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005138 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005765 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005765 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007617 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006995 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005324 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007617 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006448 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011478 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008735 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.019075 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010927 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007617 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006995 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005324 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007617 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004875 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.008911 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005114 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.004875 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005114 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.004875 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | 0.005912 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004875 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.014061 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.018565 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006216 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005735 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006448 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011478 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.019075 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.008735 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.010927 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.014061 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.018565 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005735 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.006216 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005647 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005838 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005326 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005092 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005647 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006428 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023011 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005054 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005891 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005647 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005838 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005920 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005630 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020266 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.009917 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019374 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012277 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014547 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005838 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006085 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007780 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009012 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006235 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.012936 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018886 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006491 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009258 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.007093 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005327 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.009917 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019374 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012277 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.014547 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005838 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.005920 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.005630 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.005326 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006085 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.007780 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.012936 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018886 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.006491 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009258 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.007093 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005327 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005054 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.005891 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005092 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005647 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006428 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020266 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.006235 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023011 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009012 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005327 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005327 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006322 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006046 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004993 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018761 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011458 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | -0.006322 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.006046 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004953 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004993 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018761 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011458 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004953 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007094 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007094 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007970 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005045 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006523 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004945 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006134 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005331 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011922 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.009666 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005009 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.005045 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.006134 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.007970 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.011922 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.009666 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | -0.005331 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.006523 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.004945 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.004813
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875097 23.812601
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.931991377471022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6910 %
Double Excitation Contribution (+/-): 0.2538 % / 1.0552 %
||T1||/||T2|| : 8.6829
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 | 14 | | 0.700701 |
| 3 2 | 1 1 | 7 | | 0.700701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005451 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005451 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007378 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006653 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.005080 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005213 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009136 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005393 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006569 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005690 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010507 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.008370 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017545 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010198 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005213 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009136 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006569 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005393 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006653 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005080 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007378 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008193 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009236 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008193 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012685 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017551 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005853 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.005683 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005690 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010507 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017545 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.008370 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010198 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.012685 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.017551 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.005683 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005853 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004962 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004978 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005667 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006319 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020119 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005119 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005966 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005817 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.005488 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018495 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.010104 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.019164 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012514 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014585 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005765 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006157 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007848 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007839 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.006448 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.013111 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.018821 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.006592 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.009282 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006985 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005240 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.010104 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.019164 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012514 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014585 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005765 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005817 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.005488 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004962 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006157 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007848 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013111 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018821 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.006592 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.009282 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006985 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005240 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005119 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005966 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004978 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005667 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006319 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018495 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.006448 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020119 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007839 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.006189 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.005772 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005186 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004669 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.018397 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011039 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.006189 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005772 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004834 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.005186 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004669 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018397 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011039 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.004834 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006846 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006846 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006830 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.006884 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004832 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.006514 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006113 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005125 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.010662 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007488 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006514 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.006830 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.010662 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.007488 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006113 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005125 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.006884 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.004577
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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= 0.737698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6854330553 18.6515822167
2 0.7067316570 19.2311466531
3 0.7355379380 20.0150054314
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.121655332043460
@@ 5 2 -108.100356730255953
@@ 5 3 -108.071550449315907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8815 %
Double Excitation Contribution : 4.1185 %
||T1||/||T2|| : 4.8250
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 | 29 | | -0.672853 |
| 7 3 | 1 1 | 37 | | 0.672853 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070866 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4813 %
Double Excitation Contribution : 5.5187 %
||T1||/||T2|| : 4.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.720094 |
| 5 1 | 1 2 | 15 | | 0.480889 |
| 6 2 | 1 1 | 29 | | 0.294105 |
| 7 3 | 1 1 | 37 | | 0.294105 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051496 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047035 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051119 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194403
Printed all double excitations greater than 0.046984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0180 %
Double Excitation Contribution : 6.9820 %
||T1||/||T2|| : 3.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.485102 |
| 1 5 | 2 1 | 46 | | 0.313877 |
| 5 1 | 1 2 | 15 | | 0.762839 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063998 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.074249 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065081 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.057748 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.057748 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065081 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.066547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052847
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= 0.735538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685436 18.651661
2 0.706732 19.231165
3 0.735537 20.014980
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 -108.071551375145958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8815 %
Double Excitation Contribution : 4.1185 %
||T1||/||T2|| : 4.8250
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 | 29 | | -0.672853 |
| 7 3 | 1 1 | 37 | | 0.672853 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070866 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4813 %
Double Excitation Contribution : 5.5187 %
||T1||/||T2|| : 4.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.720092 |
| 5 1 | 1 2 | 15 | | 0.480892 |
| 6 2 | 1 1 | 29 | | 0.294104 |
| 7 3 | 1 1 | 37 | | 0.294104 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051496 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.047035 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051119 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194403
Printed all double excitations greater than 0.046984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0180 %
Double Excitation Contribution : 6.9820 %
||T1||/||T2|| : 3.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.485108 |
| 1 5 | 2 1 | 46 | | 0.313876 |
| 5 1 | 1 2 | 15 | | 0.762835 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063998 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.074248 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.065081 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.057749 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.057749 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.065081 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.066547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052847
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= 0.706732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685485 18.652985
2 0.706755 19.231771
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.100333788691756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8871 %
Double Excitation Contribution : 4.1129 %
||T1||/||T2|| : 4.8285
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 | 29 | | -0.672879 |
| 7 3 | 1 1 | 37 | | 0.672879 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070781 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4895 %
Double Excitation Contribution : 5.5105 %
||T1||/||T2|| : 4.1409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.720155 |
| 5 1 | 1 2 | 15 | | 0.480919 |
| 6 2 | 1 1 | 29 | | 0.294082 |
| 7 3 | 1 1 | 37 | | 0.294082 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.051460 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.046995 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.051085 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.085773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194411
Printed all double excitations greater than 0.046949
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.685485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.685518 18.653892
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.121570440093322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8926 %
Double Excitation Contribution : 4.1074 %
||T1||/||T2|| : 4.8318
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 | 29 | | -0.672899 |
| 7 3 | 1 1 | 37 | | 0.672899 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.070674 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.070674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040533
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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= 0.668617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6053331432 16.4719527349
2 0.6463154645 17.5871384255
3 0.6673272653 18.1588986086
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.201755244086186
@@ 5 2 -108.160772922790969
@@ 5 3 -108.139761122042017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3087 %
Double Excitation Contribution (+/-): 0.1727 % / 0.5186 %
||T1||/||T2|| : 11.9856
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 | 29 | | 0.641516 |
| 6 2 | 2 1 | 30 | | -0.229567 |
| 7 3 | 1 1 | 37 | | 0.641516 |
| 7 3 | 2 1 | 38 | | -0.229567 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003467 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003467 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003467 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003467 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2604 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
||T1||/||T2|| : 11.5845
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 | 29 | | -0.672019 |
| 6 2 | 2 1 | 30 | | 0.204139 |
| 7 3 | 1 1 | 37 | | 0.672019 |
| 7 3 | 2 1 | 38 | | -0.204139 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9832 %
Double Excitation Contribution (+/-): 0.1934 % / 0.8235 %
||T1||/||T2|| : 9.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.644964 |
| 1 5 | 2 1 | 46 | | 0.244733 |
| 5 1 | 1 2 | 15 | | 0.652979 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004184 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006215 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009488 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004403 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005275 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005851 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.014757 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.008392 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009661 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.014432 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004940 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005809 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.014432 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004940 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.013153 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010380 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005726 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.017609 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004997 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.010504 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006895 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007426 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.019595 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008042 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.011266 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.006211 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004476 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006895 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007426 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.019595 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006211 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004997 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008042 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.011266 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004476 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.010504 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.017609 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012094 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012094 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009433 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007675 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004800 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.005312 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006294 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006815 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004770 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.005223 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.007267 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006781 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006246 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004730 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.004272 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004097 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.017219 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.006577 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.010176 |
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.005319 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.004272 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.016227 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.004084 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005139 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.017390 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007969 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.011663 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005424 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009545 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004406 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.005179 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008063 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.007182 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005203 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004599 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005424 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.017219 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.006577 |
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.005319 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.004272 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004097 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004730 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.004272 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.010176 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.016227 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.004084 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005139 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.017390 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007969 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.011663 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009545 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004406 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.005179 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005424 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008063 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.007182 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005203 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004599 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005424 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004599 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.004034
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= 0.667327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605333 16.471952
2 0.646316 17.587145
3 0.667327 18.158878
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 -108.139761882681938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3087 %
Double Excitation Contribution (+/-): 0.1727 % / 0.5186 %
||T1||/||T2|| : 11.9856
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 | 29 | | 0.641514 |
| 6 2 | 2 1 | 30 | | -0.229567 |
| 7 3 | 1 1 | 37 | | 0.641514 |
| 7 3 | 2 1 | 38 | | -0.229567 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2604 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
||T1||/||T2|| : 11.5845
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 | 29 | | -0.672019 |
| 6 2 | 2 1 | 30 | | 0.204139 |
| 7 3 | 1 1 | 37 | | 0.672019 |
| 7 3 | 2 1 | 38 | | -0.204139 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9832 %
Double Excitation Contribution (+/-): 0.1934 % / 0.8235 %
||T1||/||T2|| : 9.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.644964 |
| 1 5 | 2 1 | 46 | | 0.244733 |
| 5 1 | 1 2 | 15 | | 0.652979 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.004184 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (+) 799 | -0.006215 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.009488 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.004403 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | (-) 878 | 0.005275 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.005851 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.014757 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | 0.008392 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.009661 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.014432 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004940 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.005809 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.014432 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004940 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.013153 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010380 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.005726 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.017609 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004997 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.010504 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.006895 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.007426 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.019595 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008042 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.011266 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.006211 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.004476 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.006895 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.007426 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.019595 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.006211 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004997 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008042 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.011266 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.004476 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.010504 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.017609 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012094 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012094 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.009433 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.007675 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | 0.004800 |
| 5 5 1 5 | 14 6 1 1 | 14 46 | (-) 2579 | 0.005312 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006294 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.006815 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.004770 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.005223 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | 0.007267 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006781 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | 0.006246 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.004730 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | 0.004272 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004097 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.017219 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.006577 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.010176 |
| 2 2 5 1 | 5 2 1 2 | 38 9 | (-) 3436 | -0.005319 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | -0.004272 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.016227 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (-) 3695 | -0.004084 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.005139 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.017390 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.007969 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.011663 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005424 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009545 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.004406 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | 0.005179 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008063 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.007182 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005203 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.004599 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.005424 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.017219 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.006577 |
| 7 3 1 1 | 1 3 1 2 | 1 10 | (-) 4959 | -0.005319 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.004272 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004097 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.004730 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | 0.004272 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.010176 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.016227 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (-) 5329 | -0.004084 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.005139 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.017390 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.007969 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.011663 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009545 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.004406 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | 0.005179 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005424 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008063 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.007182 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005203 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.004599 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.005424 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004599 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.004034
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= 0.646316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605333 16.471944
2 0.646320 17.587249
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.160768860140905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3087 %
Double Excitation Contribution (+/-): 0.1727 % / 0.5186 %
||T1||/||T2|| : 11.9856
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 | 29 | | 0.641514 |
| 6 2 | 2 1 | 30 | | -0.229567 |
| 7 3 | 1 1 | 37 | | 0.641514 |
| 7 3 | 2 1 | 38 | | -0.229567 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006087 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006087 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004656 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010726 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004351 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004469 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003425 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005268 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007805 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003544 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004182 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004183 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006823 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010703 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005837 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009084 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003702 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005646 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004053 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013734 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003544 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004182 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004183 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006823 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005837 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009084 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003702 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005646 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004053 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010703 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008532 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010726 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008301 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004351 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004183 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004527 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003381 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003357 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013734 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004656 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007805 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004469 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003425 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005268 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006013 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005005 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006013 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005005 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003563 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003563 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004076 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003471 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004300 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008967 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008967 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005239 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004468 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009630 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004413 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009630 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004413 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004300 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005659 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006492 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003954 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003578 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009597 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006469 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004422 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003540 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003975 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005432 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007214 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003601 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004251 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009597 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004251 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006997 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004052 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005708 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003342 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004076 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003471 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009630 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004413 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004300 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008967 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005239 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004468 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004300 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009630 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004413 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005659 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006492 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003954 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008967 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009597 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004251 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003578 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006997 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006469 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004422 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003975 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005432 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007214 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003601 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009597 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004251 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003540 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004052 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005708 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003342 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004182 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004182 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008532 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008301 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004183 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004527 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003381 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2604 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
||T1||/||T2|| : 11.5845
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 | 29 | | -0.672019 |
| 6 2 | 2 1 | 30 | | 0.204139 |
| 7 3 | 1 1 | 37 | | 0.672019 |
| 7 3 | 2 1 | 38 | | -0.204139 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004898 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010743 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010898 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004206 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.008912 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.006404 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.006225 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005612 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004010 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005527 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004141 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | -0.004124 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003904 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004267 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004444 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.004931 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004703 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004651 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007330 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.007031 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.010895 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.003859 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006140 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.003686 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.004407 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014748 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003621 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003904 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004267 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004444 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.004931 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.004703 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007031 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.010895 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003859 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.006140 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | -0.003686 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004407 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004651 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007330 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | 0.004124 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008915 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010743 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010898 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004776 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.006225 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003956 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005612 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004010 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004206 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.014748 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004898 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003621 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005527 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.008912 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.006404 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004141 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004008 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004008 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004376 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003699 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004232 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009134 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005127 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004430 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010073 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004757 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005991 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004315 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005759 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.006643 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004254 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004068 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.003806 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.003629 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003596 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005395 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009552 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.006651 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.007708 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003529 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005613 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003589 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005519 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.007748 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003987 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004446 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003626 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005402 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004376 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003699 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005991 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004315 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004068 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009134 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005127 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | 0.003806 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004430 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004232 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010073 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004757 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005759 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006643 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004254 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003626 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003629 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005395 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003596 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006651 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007708 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003589 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005519 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007748 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003987 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009552 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004446 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003529 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005613 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005402 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004322 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005852 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006444 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004710 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003536 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006509 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004322 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005852 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006444 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008915 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004776 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003956 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004710 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003536 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605369 16.472921
Converged root to diff. -0.000036 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.201719658916119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3100 %
Double Excitation Contribution (+/-): 0.1723 % / 0.5177 %
||T1||/||T2|| : 11.9968
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 | 29 | | 0.641518 |
| 6 2 | 2 1 | 30 | | -0.229548 |
| 7 3 | 1 1 | 37 | | 0.641518 |
| 7 3 | 2 1 | 38 | | -0.229548 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.006078 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006078 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004653 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010703 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004348 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004456 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003416 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005266 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.007795 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003536 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004179 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.004180 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.006804 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.010690 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.005822 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009062 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003699 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.005641 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.004052 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013710 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003469 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003536 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004179 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.004180 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.006804 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005822 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009062 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003699 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.005641 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | 0.004052 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.010690 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008512 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010703 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008295 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004348 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.004173 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004525 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003380 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003359 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013710 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004653 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003469 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.007795 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004456 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003416 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005266 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.006005 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.005004 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.006005 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.005004 |
| 5 5 1 5 | 6 4 1 1 | 6 44 | (-) 2457 | -0.003560 |
| 5 5 1 5 | 13 4 1 1 | 13 44 | (-) 2464 | -0.003560 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004072 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003470 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.004298 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008961 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008961 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.005231 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | -0.004462 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009623 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.004412 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009623 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.004412 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.004298 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005652 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.006487 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003952 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.003577 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003466 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009591 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006453 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004418 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003538 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003971 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005427 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007209 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003599 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004249 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009591 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004249 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.006992 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003466 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004051 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005705 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003338 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004072 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003470 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009623 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.004412 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.004298 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008961 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.005231 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.004462 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.004298 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009623 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.004412 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005652 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.006487 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003952 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008961 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009591 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004249 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003466 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.003577 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.006992 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | -0.003466 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.006453 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004418 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003971 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005427 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007209 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003599 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009591 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.004249 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003538 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004051 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005705 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003338 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004179 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004179 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.008512 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008295 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.004173 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004525 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003380 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003323
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.916334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5474560027 14.8970356270
2 0.7570068579 20.5992044610
3 0.9112383359 24.7960564642
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.259632384614719
@@ 6 2 -108.050081529355793
@@ 6 3 -107.895850051427487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0114 %
Double Excitation Contribution : 5.9886 %
||T1||/||T2|| : 3.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944646 |
| 6 1 | 2 2 | 10 | | -0.195762 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117896 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052332 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.077009 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062644 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.060206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8049 %
Double Excitation Contribution : 6.1951 %
||T1||/||T2|| : 3.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.961963 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055555 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.081483 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078882 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056425 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070880 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058894 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.070445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193706
Printed all double excitations greater than 0.049780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2415 %
Double Excitation Contribution : 5.7585 %
||T1||/||T2|| : 4.0454
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 | 17 | | 0.962408 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.066067 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057590 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.085352 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057320 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047994
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= 0.911238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547455 14.897008
2 0.757006 20.599170
3 0.911242 24.796144
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.895846852750012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0114 %
Double Excitation Contribution : 5.9886 %
||T1||/||T2|| : 3.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944646 |
| 6 1 | 2 2 | 10 | | -0.195762 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117896 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052332 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.077009 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062644 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.060206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8049 %
Double Excitation Contribution : 6.1951 %
||T1||/||T2|| : 3.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.961963 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055555 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.081483 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078882 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056425 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070880 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058894 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.070445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193706
Printed all double excitations greater than 0.049780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2415 %
Double Excitation Contribution : 5.7585 %
||T1||/||T2|| : 4.0454
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 | 17 | | 0.962408 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.066067 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057590 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.085352 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057320 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047994
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= 0.757006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547497 14.898138
2 0.757037 20.600032
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.050051134838938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0649 %
Double Excitation Contribution : 5.9351 %
||T1||/||T2|| : 3.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944934 |
| 6 1 | 2 2 | 10 | | -0.195712 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.117185 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052165 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.076480 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062461 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.059811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8711 %
Double Excitation Contribution : 6.1289 %
||T1||/||T2|| : 3.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.962318 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.055376 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.080848 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.078314 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.056222 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.070332 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.058358 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.069822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049513
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547559 14.899845
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.259529143473287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1276 %
Double Excitation Contribution : 5.8724 %
||T1||/||T2|| : 4.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.945266 |
| 6 1 | 2 2 | 10 | | -0.195667 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.116346 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051961 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.075870 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.062233 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.059358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194039
Printed all double excitations greater than 0.048466
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.906858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4932665767 13.4224663378
2 0.7483241232 20.3629352305
3 0.9024638214 24.5572897783
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.313821810547381
@@ 6 2 -108.058764264076288
@@ 6 3 -107.904624565945568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
||T1||/||T2|| : 8.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.957065 |
| 6 1 | 2 2 | 10 | | -0.254612 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027877 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041240 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022866 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3207 %
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
||T1||/||T2|| : 7.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027743 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040564 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040738 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028168 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2546 %
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.973193 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034392 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029110 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.031740 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034733 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036317 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026423
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= 0.902464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493262 13.422350
2 0.748317 20.362730
3 0.902459 24.557165
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.904629165577518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
||T1||/||T2|| : 8.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.957065 |
| 6 1 | 2 2 | 10 | | -0.254611 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027877 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041240 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022866 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3207 %
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
||T1||/||T2|| : 7.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027743 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040564 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040738 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028168 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2546 %
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.973194 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034392 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.029110 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.031740 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.034733 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.036317 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.026802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026423
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= 0.748317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493321 13.423949
2 0.748332 20.363139
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.058756771226328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7352 %
Double Excitation Contribution (+/-): 0.2475 % / 1.0173 %
||T1||/||T2|| : 8.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.957149 |
| 6 1 | 2 2 | 10 | | -0.254484 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027798 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.041000 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022810 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.027118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3375 %
Double Excitation Contribution (+/-): 0.2394 % / 1.4231 %
||T1||/||T2|| : 7.6910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.979073 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.027660 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.040267 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.040458 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.028077 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.040646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493424 13.426751
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493424 13.426753
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 -108.313664273701960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7497 %
Double Excitation Contribution (+/-): 0.2449 % / 1.0054 %
||T1||/||T2|| : 8.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.957261 |
| 6 1 | 2 2 | 10 | | -0.254334 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027667 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040624 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.022727 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.026880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022363
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.916334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5474560027 14.8970356270
2 0.7570068579 20.5992044610
3 0.9112383359 24.7960564642
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.259632384614719
@@ 7 2 -108.050081529355765
@@ 7 3 -107.895850051427487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0114 %
Double Excitation Contribution : 5.9886 %
||T1||/||T2|| : 3.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944646 |
| 7 1 | 2 2 | 10 | | -0.195762 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.077009 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062644 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117896 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052332 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.060206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8049 %
Double Excitation Contribution : 6.1951 %
||T1||/||T2|| : 3.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.961963 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056425 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078882 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070880 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.081483 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055555 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058894 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.070445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193706
Printed all double excitations greater than 0.049780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2415 %
Double Excitation Contribution : 5.7585 %
||T1||/||T2|| : 4.0454
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 | 20 | | 0.962408 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057320 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069557 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057590 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.066067 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.085352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047994
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= 0.911238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547455 14.897008
2 0.757006 20.599170
3 0.911242 24.796144
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.895846852750040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0114 %
Double Excitation Contribution : 5.9886 %
||T1||/||T2|| : 3.9621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944646 |
| 7 1 | 2 2 | 10 | | -0.195762 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.077009 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062644 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117896 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052332 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.060206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8049 %
Double Excitation Contribution : 6.1951 %
||T1||/||T2|| : 3.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.961963 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056425 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078882 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070880 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.081483 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055555 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058894 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.070445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193706
Printed all double excitations greater than 0.049780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2415 %
Double Excitation Contribution : 5.7585 %
||T1||/||T2|| : 4.0454
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 | 20 | | 0.962408 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058580 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057320 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069557 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057590 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.066067 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.085352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047994
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= 0.757006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547497 14.898138
2 0.757037 20.600032
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.050051134838895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0649 %
Double Excitation Contribution : 5.9351 %
||T1||/||T2|| : 3.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944934 |
| 7 1 | 2 2 | 10 | | -0.195712 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.076480 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062461 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.117185 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052165 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.059811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193974
Printed all double excitations greater than 0.048724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8711 %
Double Excitation Contribution : 6.1289 %
||T1||/||T2|| : 3.9136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.962318 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.056222 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.078314 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.070332 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.080848 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.055376 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.058358 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.069822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.193774
Printed all double excitations greater than 0.049513
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547559 14.899845
Converged root to diff. -0.000063 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.259529143473287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1276 %
Double Excitation Contribution : 5.8724 %
||T1||/||T2|| : 4.0036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.945266 |
| 7 1 | 2 2 | 10 | | -0.195667 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.075870 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.062233 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.116346 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051961 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.059358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194039
Printed all double excitations greater than 0.048466
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.906858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4932665767 13.4224663378
2 0.7483241232 20.3629352305
3 0.9024638214 24.5572897783
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.313821810547381
@@ 7 2 -108.058764264076260
@@ 7 3 -107.904624565945596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
||T1||/||T2|| : 8.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.957065 |
| 7 1 | 2 2 | 10 | | -0.254612 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041240 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022866 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027877 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3207 %
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
||T1||/||T2|| : 7.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028168 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040738 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040564 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027743 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2546 %
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.973193 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034733 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036317 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026802 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029110 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034392 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.031740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026423
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= 0.902464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493262 13.422350
2 0.748317 20.362730
3 0.902459 24.557165
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.904629165577532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7254 %
Double Excitation Contribution (+/-): 0.2493 % / 1.0253 %
||T1||/||T2|| : 8.8008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.957065 |
| 7 1 | 2 2 | 10 | | -0.254611 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041240 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022866 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027877 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.022580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3207 %
Double Excitation Contribution (+/-): 0.2417 % / 1.4376 %
||T1||/||T2|| : 7.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.978971 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028168 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040738 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040564 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027743 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198314
Printed all double excitations greater than 0.025918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2546 %
Double Excitation Contribution (+/-): 0.3639 % / 1.3815 %
||T1||/||T2|| : 7.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.973194 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.034733 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.036317 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.026802 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.029110 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034392 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.031740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026423
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= 0.748317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493321 13.423949
2 0.748332 20.363139
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.058756771226300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7352 %
Double Excitation Contribution (+/-): 0.2475 % / 1.0173 %
||T1||/||T2|| : 8.8354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.957149 |
| 7 1 | 2 2 | 10 | | -0.254484 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.041000 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022810 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027798 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.027118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3375 %
Double Excitation Contribution (+/-): 0.2394 % / 1.4231 %
||T1||/||T2|| : 7.6910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.979073 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.028077 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.040458 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.040267 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.027660 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.040646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025787
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493424 13.426751
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493424 13.426753
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 -108.313664273701960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7497 %
Double Excitation Contribution (+/-): 0.2449 % / 1.0054 %
||T1||/||T2|| : 8.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.957261 |
| 7 1 | 2 2 | 10 | | -0.254334 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040624 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.022727 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027667 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.026880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022363
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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= 1.174068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6783786236 18.4596213672
2 0.6846435431 18.6300984988
3 1.1670859895 31.7580252652
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.128709763672859
@@ 8 2 -108.122444844171312
@@ 8 3 -107.640002397838089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1740 %
Double Excitation Contribution : 2.8260 %
||T1||/||T2|| : 5.8640
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 | 15 | | -0.673187 |
| 7 2 | 1 1 | 7 | | 0.673187 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011407 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013000 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009826 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009230 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016690 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009230 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012944 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007848 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008350 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011112 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011112 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007848 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008350 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007771 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011407 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013000 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016690 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009230 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009826 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009230 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012944 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007771 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008761 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007502 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006734 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019958 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009451 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007689 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007931 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018710 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010659 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007483 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011216 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019958 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009451 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007689 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011334 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013585 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008581 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018710 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007483 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019912 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009163 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010571 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010571 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007302 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019912 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009163 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007302 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011729 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008761 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007502 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006734 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007689 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018710 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018710 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010659 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007483 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011216 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019958 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009451 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019958 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009451 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011334 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013585 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007689 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008581 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007931 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007483 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010571 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007302 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010571 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019912 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009163 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019912 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009163 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007302 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011729 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011407 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030706 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016331 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009230 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007715 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010986 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023711 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.022355 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009467 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007707 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009230 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011950 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013000 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012733 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009299 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019733 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013147 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012944 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014792 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011383 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008155 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011407 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.022355 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009467 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007707 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009230 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010986 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023711 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013000 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030706 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016331 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009230 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019733 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012733 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009299 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013147 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012944 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014792 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011383 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008155 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011950 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7657 %
Double Excitation Contribution : 4.2343 %
||T1||/||T2|| : 4.7557
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 | 15 | | 0.672429 |
| 7 2 | 1 1 | 7 | | 0.672429 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073051 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4406 %
Double Excitation Contribution : 8.5594 %
||T1||/||T2|| : 3.2685
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 | 16 | | 0.653180 |
| 7 2 | 2 1 | 8 | | -0.653187 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.073208 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.065588 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.073207 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.065588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058513
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= 1.167086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678386 18.459815
2 0.684655 18.630422
3 1.167105 31.758553
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.639983010549187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1744 %
Double Excitation Contribution : 2.8256 %
||T1||/||T2|| : 5.8644
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 | 15 | | -0.673189 |
| 7 2 | 1 1 | 7 | | 0.673189 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011407 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.013000 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009825 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009230 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016690 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009230 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012944 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007849 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008350 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011112 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011112 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007849 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008350 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007771 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011407 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.013000 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016690 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009230 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009825 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009230 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012944 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007771 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008761 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007502 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006734 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019958 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009451 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007689 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007930 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018710 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010655 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007483 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.011211 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019958 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009451 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007689 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011333 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013584 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008581 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018710 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007483 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019912 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009164 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010571 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010571 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007302 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019912 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009164 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007302 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011730 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008761 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007502 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006734 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007689 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018710 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018710 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010655 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007483 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.011211 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019958 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009451 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019958 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009451 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011333 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013584 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007689 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008581 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007930 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007483 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010571 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007302 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010571 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019912 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009164 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019912 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009164 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007302 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011730 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011407 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030700 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016331 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009230 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007713 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010977 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023705 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.022349 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009467 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007707 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009230 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011948 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.013000 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012732 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009299 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019727 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013146 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012944 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014791 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011380 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008155 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011407 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.022349 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009467 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007707 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009230 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010977 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023705 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.013000 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030700 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016331 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009230 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019727 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012732 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009299 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013146 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012944 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014791 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011380 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008155 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011948 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.006724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7657 %
Double Excitation Contribution : 4.2343 %
||T1||/||T2|| : 4.7557
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 | 15 | | 0.672429 |
| 7 2 | 1 1 | 7 | | 0.672429 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.073051 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.073051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4475 %
Double Excitation Contribution : 8.5525 %
||T1||/||T2|| : 3.2699
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 | 16 | | 0.653205 |
| 7 2 | 2 1 | 8 | | -0.653212 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.073159 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.065557 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.073158 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.065556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9342
Printed all single excitations greater than 0.191256
Printed all double excitations greater than 0.058489
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= 0.684655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678944 18.475010
2 0.685518 18.653884
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= 0.685518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678943 18.474991
2 0.685517 18.653853
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.121571881677113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2211 %
Double Excitation Contribution : 2.7789 %
||T1||/||T2|| : 5.9149
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 | 15 | | -0.673372 |
| 7 2 | 1 1 | 7 | | 0.673372 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011347 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012888 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009793 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009227 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016610 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009227 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012880 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007823 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008345 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011088 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011088 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007823 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008345 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007740 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011347 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012888 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016610 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009227 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009793 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009227 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012880 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007740 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008721 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007496 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006738 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019853 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009449 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007676 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007812 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018561 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010464 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007450 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.010990 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019853 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009449 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007676 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011200 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013506 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008529 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018561 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007450 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019807 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009136 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010536 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010536 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007291 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019807 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009136 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007291 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011683 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008721 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007496 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006738 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007676 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018561 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018561 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010464 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007450 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.010990 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019853 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009449 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019853 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009449 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011200 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013506 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007676 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008529 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007812 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007450 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010536 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007291 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010536 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019807 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009136 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019807 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009136 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007291 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011683 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011347 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030049 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016279 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009227 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006729 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007607 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010664 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023066 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021762 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009463 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007670 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009227 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011809 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012888 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012637 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009281 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019216 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013072 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012880 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014597 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011238 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008091 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011347 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021762 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009463 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007670 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009227 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010664 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023066 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012888 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030049 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016279 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009227 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006729 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019216 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012637 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009281 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013072 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012880 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014597 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011238 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008091 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011809 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.006668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8932 %
Double Excitation Contribution : 4.1068 %
||T1||/||T2|| : 4.8322
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 | 15 | | 0.672900 |
| 7 2 | 1 1 | 7 | | 0.672900 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.070648 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.070648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040531
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.678943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.678949 18.475134
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.128139686364378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2211 %
Double Excitation Contribution : 2.7789 %
||T1||/||T2|| : 5.9149
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 | 15 | | -0.673372 |
| 7 2 | 1 1 | 7 | | 0.673372 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011347 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012888 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.009793 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009227 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016610 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009227 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.012880 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.007823 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008345 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.011088 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.011088 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.007823 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008345 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007740 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011347 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012888 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016610 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009227 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.009793 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009227 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.012880 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007740 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008721 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007496 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006738 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019853 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.009449 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007676 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007812 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018561 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.010464 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | 0.007450 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.010990 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019853 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.009449 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007676 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011200 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.013506 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008529 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018561 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007450 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019807 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009136 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.010536 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010536 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | 0.007291 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019807 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.009136 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007291 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011683 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008721 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007496 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006738 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007676 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018561 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018561 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.010464 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007450 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.010990 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019853 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.009449 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019853 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.009449 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011200 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.013506 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007676 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008529 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007812 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | 0.007450 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010536 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | 0.007291 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.010536 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019807 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.009136 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019807 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009136 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007291 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011683 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011347 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.030049 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016279 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009227 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.006729 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.007607 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.010664 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.023066 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.021762 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009463 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.007670 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009227 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.011809 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012888 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.012637 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.009281 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.019216 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.013072 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.012880 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014597 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011238 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.008091 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011347 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.021762 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009463 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.007670 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009227 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.010664 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.023066 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012888 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.030049 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016279 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009227 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.006729 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.019216 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.012637 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.009281 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.013072 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.012880 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014597 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011238 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.008091 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.011809 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.007607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197202
Printed all double excitations greater than 0.006668
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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= 1.117396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6459454437 17.5770696477
2 0.6728636178 18.3095504248
3 1.0260066170 27.9190602585
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.161142943576237
@@ 8 2 -108.134224769497948
@@ 8 3 -107.781081770246161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2476 %
Double Excitation Contribution (+/-): 0.1512 % / 0.6012 %
||T1||/||T2|| : 11.4851
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 | 15 | | 0.671980 |
| 6 3 | 2 1 | 16 | | -0.204154 |
| 7 2 | 1 1 | 7 | | 0.671980 |
| 7 2 | 2 1 | 8 | | -0.204154 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004293 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004699 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006289 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004129 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003665 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005115 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003665 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003967 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005115 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004129 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004022 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004293 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009129 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006289 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004792 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004699 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004022 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004394 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003703 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010128 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004760 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004243 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004122 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005204 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004517 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006027 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004317 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005816 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006680 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004274 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009206 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003824 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006835 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007819 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003587 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005654 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003618 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003636 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009606 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004462 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005413 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003638 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003560 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005551 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007794 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004004 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003602 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005422 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004394 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003703 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009206 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005204 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003824 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004517 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006027 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004317 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010128 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004760 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005816 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006680 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004243 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004274 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004122 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003636 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005413 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006835 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007819 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003618 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005551 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007794 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004004 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003638 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003560 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009606 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004462 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003602 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003587 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005654 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005422 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003959 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004345 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005883 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004459 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015305 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006224 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.005080 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004821 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007242 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011152 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010702 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004653 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003759 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004713 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005744 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006497 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003889 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006180 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003692 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004415 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009112 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006434 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006543 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004724 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007416 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005594 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004166 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003959 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004345 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005883 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004459 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009129 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010702 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004653 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004792 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003759 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004713 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005081 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004821 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007242 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.011152 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006497 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015305 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006224 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009112 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003889 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006180 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003692 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004415 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006434 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006543 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004724 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007416 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005594 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004166 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005744 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
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 : 18.3096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7178 %
Double Excitation Contribution (+/-): 0.1877 % / 1.0945 %
||T1||/||T2|| : 8.7745
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 | 15 | | 0.677838 |
| 7 2 | 1 1 | 7 | | -0.677838 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037813 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5326 %
Double Excitation Contribution (+/-): 0.9374 % / 91.5300 %
||T1||/||T2|| : 0.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.245813 |
| 8 1 | 1 2 | 4 | | -0.114195 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.626669 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.626669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.054891
Printed all double excitations greater than 0.192320
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= 1.026007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646023 17.579189
2 0.673044 18.314463
3 1.028189 27.978441
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= 1.028189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646023 17.579182
2 0.673043 18.314427
3 1.028142 27.977178
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.778945981107327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1505 % / 0.5992 %
||T1||/||T2|| : 11.5057
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 | 15 | | 0.671999 |
| 6 3 | 2 1 | 16 | | -0.204113 |
| 7 2 | 1 1 | 7 | | 0.671999 |
| 7 2 | 2 1 | 8 | | -0.204113 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004286 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004695 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006282 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004129 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003661 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005113 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003661 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003965 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005113 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004129 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004018 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004286 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009085 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006282 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004787 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004695 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004018 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004387 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003702 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010116 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004759 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004241 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004114 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005187 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004505 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006018 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004317 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005804 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006672 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004271 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009192 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003821 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006800 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007801 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003573 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005648 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003612 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003634 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009595 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004460 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005409 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003634 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003555 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005545 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007786 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.004001 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003601 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005418 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004387 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003702 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009192 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005187 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003821 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004505 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006018 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004317 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010116 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004759 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005804 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006672 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004241 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004271 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004114 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003634 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005409 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006800 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007801 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003612 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005545 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007786 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.004001 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003634 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003555 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009595 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004460 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003601 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003573 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005648 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005418 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003943 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004339 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005876 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004453 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015250 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006220 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.005051 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004797 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007204 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011106 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010653 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004650 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003755 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004713 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005724 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006489 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003882 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006171 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003689 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004413 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009078 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006428 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006537 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004707 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007396 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005574 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004159 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003943 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004339 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005876 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004453 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009085 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010653 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004650 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004787 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003755 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004713 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.005051 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004797 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007204 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.011106 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006489 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015250 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006220 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009078 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003882 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006171 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003689 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004413 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006428 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006537 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004707 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007396 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005574 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004159 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005724 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.003463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7261 %
Double Excitation Contribution (+/-): 0.1867 % / 1.0872 %
||T1||/||T2|| : 8.8033
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 | 15 | | 0.677872 |
| 7 2 | 1 1 | 7 | | -0.677872 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037550 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6912 %
Double Excitation Contribution (+/-): 0.9336 % / 91.3751 %
||T1||/||T2|| : 0.2887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.248857 |
| 8 1 | 1 2 | 4 | | -0.114402 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.625888 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.625888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.055466
Printed all double excitations greater than 0.192155
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= 0.673043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646312 17.587038
2 0.673680 18.331757
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= 0.673680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646312 17.587035
2 0.673679 18.331748
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.133409037275314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2603 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
||T1||/||T2|| : 11.5838
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 | 15 | | 0.672024 |
| 6 3 | 2 1 | 16 | | -0.204121 |
| 7 2 | 1 1 | 7 | | 0.672024 |
| 7 2 | 2 1 | 8 | | -0.204121 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004267 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004688 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006261 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004128 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003649 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005105 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003649 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003956 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005105 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004128 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004008 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004267 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008916 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006261 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004777 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004688 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004008 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004376 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003699 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010074 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004757 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004232 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004065 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005127 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004434 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005992 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004315 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005759 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006644 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004255 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009134 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003806 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006651 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007703 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003532 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005610 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003589 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003629 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009553 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005395 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003627 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003537 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005520 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007748 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003987 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003596 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005402 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004376 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003699 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009134 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005127 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003806 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004434 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005992 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004315 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010074 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004757 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005759 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006644 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004232 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004255 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004065 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003629 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005395 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006651 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007703 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003589 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005520 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007748 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003987 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003627 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003537 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009553 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003596 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003532 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005610 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005402 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003906 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004322 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005853 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004445 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015029 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006206 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004931 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004709 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007030 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010895 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010464 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004643 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003746 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004710 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005683 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006444 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003860 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006140 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003686 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004408 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008915 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006405 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006510 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004653 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007330 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005529 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004141 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003906 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004322 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005853 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004445 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008916 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010464 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004643 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004777 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003746 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004710 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004931 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004709 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007030 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010895 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006444 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015029 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006206 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008915 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003860 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006140 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003686 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004408 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006405 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006510 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004653 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007330 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005529 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004141 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005683 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7541 %
Double Excitation Contribution (+/-): 0.1836 % / 1.0623 %
||T1||/||T2|| : 8.9030
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 | 15 | | 0.677980 |
| 7 2 | 1 1 | 7 | | -0.677980 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.036649 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.036649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022324
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646317 17.587170
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.160771754507991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2603 %
Double Excitation Contribution (+/-): 0.1480 % / 0.5917 %
||T1||/||T2|| : 11.5838
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 | 15 | | 0.672024 |
| 6 3 | 2 1 | 16 | | -0.204121 |
| 7 2 | 1 1 | 7 | | 0.672024 |
| 7 2 | 2 1 | 8 | | -0.204121 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004267 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004688 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.006261 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004128 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003649 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005105 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003649 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003956 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005105 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004128 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004008 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004267 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008916 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.006261 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004777 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004688 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004008 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004376 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003699 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010074 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004757 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004232 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004065 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.005127 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004434 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005992 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004315 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005759 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006644 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004255 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009134 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003806 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006651 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007703 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003532 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005610 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003589 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.003629 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009553 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004446 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005395 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003627 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.003537 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005520 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007748 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003987 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003596 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005402 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004376 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003699 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009134 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.005127 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003806 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004434 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005992 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004315 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010074 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004757 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005759 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006644 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004232 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004255 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004065 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.003629 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005395 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006651 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007703 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003589 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005520 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007748 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003987 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003627 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.003537 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009553 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004446 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003596 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003532 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005610 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005402 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003906 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004322 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005853 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004445 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015029 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006206 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.004931 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.004709 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.007030 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.010895 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.010464 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004643 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.003746 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004710 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.005683 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006444 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.003860 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006140 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.003686 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.004408 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008915 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.006405 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006510 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004653 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007330 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005529 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004141 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003906 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004322 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005853 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004445 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008916 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.010464 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004643 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004777 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.003746 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004710 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.004931 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.004709 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.007030 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010895 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006444 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015029 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006206 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008915 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.003860 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006140 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.003686 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.004408 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006405 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006510 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004653 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007330 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005529 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004141 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.005683 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4699746203
Total MP2 energy: -108.7851632867
Total CC2 energy: -108.7868017776
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7273216 | 19.79143 | 159628.637 | 95.91 |
| ^1Ag | 2 | 0.7703503 | 20.96230 | 169072.353 | 97.00 |
| ^1Ag | 3 | 0.8165068 | 22.21828 | 179202.537 | 95.17 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6567867 | 17.87208 | 144148.026 | 99.25 |
| ^3Ag | 2 | 0.7215729 | 19.63500 | 158366.934 | 98.88 |
| ^3Ag | 3 | 0.8091133 | 22.01709 | 177579.845 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6133971 | 16.69138 | 134625.105 | 96.24 |
| ^1B3u | 2 | 0.7406984 | 20.15543 | 162564.496 | 96.28 |
| ^1B3u | 3 | 0.8681391 | 23.62327 | 190534.511 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5163898 | 14.05168 | 113334.457 | 99.16 |
| ^3B3u | 2 | 0.7225649 | 19.66199 | 158584.657 | 98.90 |
| ^3B3u | 3 | 0.8542629 | 23.24568 | 187489.038 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6133971 | 16.69138 | 134625.105 | 96.24 |
| ^1B2u | 2 | 0.7406984 | 20.15543 | 162564.496 | 96.28 |
| ^1B2u | 3 | 0.8681391 | 23.62327 | 190534.511 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5163898 | 14.05168 | 113334.457 | 99.16 |
| ^3B2u | 2 | 0.7225649 | 19.66199 | 158584.657 | 98.90 |
| ^3B2u | 3 | 0.8542629 | 23.24568 | 187489.038 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9003534 | 24.49986 | 197604.720 | 97.32 |
| ^1B1g | 2 | 0.9042475 | 24.60583 | 198459.394 | 97.43 |
| ^1B1g | 3 | 1.2296788 | 33.46126 | 269883.308 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8861200 | 24.11255 | 194480.850 | 99.23 |
| ^3B1g | 2 | 0.9055687 | 24.64178 | 198749.348 | 99.15 |
| ^3B1g | 3 | 1.2129650 | 33.00646 | 266215.044 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6962245 | 18.94523 | 152803.604 | 97.79 |
| ^1B1u | 2 | 0.7130142 | 19.40210 | 156488.538 | 96.74 |
| ^1B1u | 3 | 0.7369122 | 20.05240 | 161733.540 | 95.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6118086 | 16.64816 | 134276.474 | 99.50 |
| ^3B1u | 2 | 0.6522068 | 17.74745 | 143142.844 | 99.47 |
| ^3B1u | 3 | 0.6715844 | 18.27474 | 147395.731 | 99.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5514532 | 15.00580 | 121029.982 | 96.42 |
| ^1B2g | 2 | 0.7600751 | 20.68270 | 166817.199 | 96.38 |
| ^1B2g | 3 | 0.9209912 | 25.06145 | 202134.202 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4961694 | 13.50146 | 108896.599 | 99.14 |
| ^3B2g | 2 | 0.7519467 | 20.46151 | 165033.232 | 98.96 |
| ^3B2g | 3 | 0.9112063 | 24.79519 | 199986.669 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5514532 | 15.00580 | 121029.982 | 96.42 |
| ^1B3g | 2 | 0.7600751 | 20.68270 | 166817.199 | 96.38 |
| ^1B3g | 3 | 0.9209912 | 25.06145 | 202134.202 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4961694 | 13.50146 | 108896.599 | 99.14 |
| ^3B3g | 2 | 0.7519467 | 20.46151 | 165033.232 | 98.96 |
| ^3B3g | 3 | 0.9112063 | 24.79519 | 199986.669 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6856905 | 18.65859 | 150491.658 | 98.09 |
| ^1Au | 2 | 0.6962244 | 18.94523 | 152803.594 | 97.79 |
| ^1Au | 3 | 1.1838415 | 32.21397 | 259823.174 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6522060 | 17.74743 | 143142.662 | 99.47 |
| ^3Au | 2 | 0.6856293 | 18.65692 | 150478.236 | 99.30 |
| ^3Au | 3 | 1.1630726 | 31.64882 | 255264.938 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.0594801857
2 ^1Ag -108.0164514483
3 ^1Ag -107.9702949317
1 ^3Ag -108.1300150373
2 ^3Ag -108.0652289267
3 ^3Ag -107.9776884632
1 ^1B3u -108.1734046617
2 ^1B3u -108.0461034276
3 ^1B3u -107.9186626600
1 ^3B3u -108.2704119916
2 ^3B3u -108.0642369058
3 ^3B3u -107.9325388563
1 ^1B2u -108.1734046617
2 ^1B2u -108.0461034276
3 ^1B2u -107.9186626600
1 ^3B2u -108.2704119916
2 ^3B2u -108.0642369058
3 ^3B2u -107.9325388563
1 ^1B1g -107.8864484177
2 ^1B1g -107.8825542345
3 ^1B1g -107.5571229354
1 ^3B1g -107.9006818153
2 ^3B1g -107.8812331104
3 ^3B1g -107.5738367772
1 ^1B1u -108.0905773218
2 ^1B1u -108.0737875304
3 ^1B1u -108.0498895417
1 ^3B1u -108.1749931381
2 ^3B1u -108.1345949849
3 ^3B1u -108.1152174081
1 ^1B2g -108.2353486005
2 ^1B2g -108.0267266877
3 ^1B2g -107.8658105801
1 ^3B2g -108.2906323590
2 ^3B2g -108.0348550361
3 ^3B2g -107.8755954592
1 ^1B3g -108.2353486005
2 ^1B3g -108.0267266877
3 ^1B3g -107.8658105801
1 ^3B3g -108.2906323590
2 ^3B3g -108.0348550361
3 ^3B3g -107.8755954592
1 ^1Au -108.1011113224
2 ^1Au -108.0905773692
3 ^1Au -107.6029602812
1 ^3Au -108.1345958135
2 ^3Au -108.1011724797
3 ^3Au -107.6237291296
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.7868017776
Total CCSD energy: -108.7964963171
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7272209 | 19.78869 | 159606.528 | 95.00 |
| ^1Ag | 2 | 0.7653484 | 20.82619 | 167974.562 | 95.63 |
| ^1Ag | 3 | 0.8211449 | 22.34449 | 180220.483 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6546626 | 17.81428 | 143681.834 | 99.06 |
| ^3Ag | 2 | 0.7204360 | 19.60406 | 158117.430 | 98.69 |
| ^3Ag | 3 | 0.8158840 | 22.20133 | 179065.835 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6081471 | 16.54853 | 133472.867 | 94.35 |
| ^1B3u | 2 | 0.7379109 | 20.07958 | 161952.726 | 95.17 |
| ^1B3u | 3 | 0.8626964 | 23.47516 | 189339.979 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5138341 | 13.98214 | 112773.558 | 98.91 |
| ^3B3u | 2 | 0.7195767 | 19.58068 | 157928.833 | 98.66 |
| ^3B3u | 3 | 0.8480642 | 23.07700 | 186128.570 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6081471 | 16.54853 | 133472.867 | 94.35 |
| ^1B2u | 2 | 0.7379109 | 20.07958 | 161952.726 | 95.17 |
| ^1B2u | 3 | 0.8626964 | 23.47516 | 189339.979 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5138341 | 13.98214 | 112773.558 | 98.91 |
| ^3B2u | 2 | 0.7195767 | 19.58068 | 157928.833 | 98.66 |
| ^3B2u | 3 | 0.8480642 | 23.07700 | 186128.570 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8925335 | 24.28707 | 195888.458 | 96.22 |
| ^1B1g | 2 | 0.8956996 | 24.37322 | 196583.329 | 96.22 |
| ^1B1g | 3 | 1.1192673 | 30.45681 | 245650.771 | 8.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8785227 | 23.90582 | 192813.444 | 98.94 |
| ^3B1g | 2 | 0.8971158 | 24.41176 | 196894.156 | 98.84 |
| ^3B1g | 3 | 1.1035049 | 30.02789 | 242191.319 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6887944 | 18.74305 | 151172.902 | 96.55 |
| ^1B1u | 2 | 0.7084695 | 19.27844 | 155491.088 | 95.36 |
| ^1B1u | 3 | 0.7376975 | 20.07377 | 161905.888 | 94.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6056782 | 16.48134 | 132931.009 | 99.39 |
| ^3B1u | 2 | 0.6474243 | 17.61731 | 142093.219 | 99.35 |
| ^3B1u | 3 | 0.6686169 | 18.19399 | 146744.450 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5484818 | 14.92495 | 120377.851 | 95.13 |
| ^1B2g | 2 | 0.7572791 | 20.60661 | 166203.548 | 95.04 |
| ^1B2g | 3 | 0.9163337 | 24.93471 | 201112.003 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4942510 | 13.44925 | 108475.564 | 98.95 |
| ^3B2g | 2 | 0.7481872 | 20.35921 | 164208.098 | 98.65 |
| ^3B2g | 3 | 0.9068577 | 24.67685 | 199032.249 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5484818 | 14.92495 | 120377.851 | 95.13 |
| ^1B3g | 2 | 0.7572791 | 20.60661 | 166203.548 | 95.04 |
| ^1B3g | 3 | 0.9163337 | 24.93471 | 201112.003 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4942510 | 13.44925 | 108475.564 | 98.95 |
| ^3B3g | 2 | 0.7481872 | 20.35921 | 164208.098 | 98.65 |
| ^3B3g | 3 | 0.9068577 | 24.67685 | 199032.249 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6812180 | 18.53688 | 149510.060 | 97.52 |
| ^1Au | 2 | 0.6887944 | 18.74305 | 151172.902 | 96.55 |
| ^1Au | 3 | 1.1740681 | 31.94802 | 257678.155 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6474247 | 17.61732 | 142093.288 | 99.35 |
| ^3Au | 2 | 0.6771504 | 18.42620 | 148617.330 | 98.97 |
| ^3Au | 3 | 1.1173959 | 30.40589 | 245240.043 | 23.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.0692754614
2 ^1Ag -108.0311478929
3 ^1Ag -107.9753513680
1 ^3Ag -108.1418337053
2 ^3Ag -108.0760602887
3 ^3Ag -107.9806123322
1 ^1B3u -108.1883491838
2 ^1B3u -108.0585853934
3 ^1B3u -107.9337998889
1 ^3B3u -108.2826621749
2 ^3B3u -108.0769196031
3 ^3B3u -107.9484321429
1 ^1B2u -108.1883491838
2 ^1B2u -108.0585853934
3 ^1B2u -107.9337998889
1 ^3B2u -108.2826621749
2 ^3B2u -108.0769196031
3 ^3B2u -107.9484321429
1 ^1B1g -107.9039628241
2 ^1B1g -107.9007967575
3 ^1B1g -107.6772290386
1 ^3B1g -107.9179736170
2 ^3B1g -107.8993805242
3 ^3B1g -107.6929914605
1 ^1B1u -108.1077018860
2 ^1B1u -108.0880267846
3 ^1B1u -108.0587988044
1 ^3B1u -108.1908180690
2 ^3B1u -108.1490719705
3 ^3B1u -108.1278793984
1 ^1B2g -108.2480144676
2 ^1B2g -108.0392172241
3 ^1B2g -107.8801626015
1 ^3B2g -108.3022452765
2 ^3B2g -108.0483091663
3 ^3B2g -107.8896386565
1 ^1B3g -108.2480144676
2 ^1B3g -108.0392172241
3 ^1B3g -107.8801626015
1 ^3B3g -108.3022452765
2 ^3B3g -108.0483091663
3 ^3B3g -107.8896386565
1 ^1Au -108.1152783529
2 ^1Au -108.1077018860
3 ^1Au -107.6224282434
1 ^3Au -108.1490716561
2 ^3Au -108.1193459332
3 ^3Au -107.6791004546
Total SCF energy: -108.4699746203
Total RSTAR energy: -108.7964963171
Total CC3 energy: -108.8070883873
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7250328 | 19.72914 | 159126.296 | 93.69 |
| ^1Ag | 2 | 0.7638301 | 20.78487 | 167641.319 | 94.82 |
| ^1Ag | 3 | 0.8189421 | 22.28455 | 179737.013 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6533051 | 17.77734 | 143383.890 | 98.86 |
| ^3Ag | 2 | 0.7197691 | 19.58591 | 157971.066 | 98.37 |
| ^3Ag | 3 | 0.8138721 | 22.14659 | 178624.283 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6071534 | 16.52149 | 133254.776 | 93.04 |
| ^1B3u | 2 | 0.7365268 | 20.04191 | 161648.949 | 94.00 |
| ^1B3u | 3 | 0.8581677 | 23.35193 | 188346.039 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5140288 | 13.98744 | 112816.289 | 98.70 |
| ^3B3u | 2 | 0.7188606 | 19.56119 | 157771.665 | 98.35 |
| ^3B3u | 3 | 0.8443041 | 22.97468 | 185303.330 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6071534 | 16.52149 | 133254.776 | 93.04 |
| ^1B2u | 2 | 0.7365268 | 20.04191 | 161648.949 | 94.00 |
| ^1B2u | 3 | 0.8581677 | 23.35193 | 188346.039 | 95.06 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5140288 | 13.98744 | 112816.289 | 98.70 |
| ^3B2u | 2 | 0.7188606 | 19.56119 | 157771.665 | 98.35 |
| ^3B2u | 3 | 0.8443041 | 22.97468 | 185303.330 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8886023 | 24.18010 | 195025.669 | 95.40 |
| ^1B1g | 2 | 0.8917903 | 24.26685 | 195725.346 | 95.35 |
| ^1B1g | 3 | 1.0279930 | 27.97311 | 225618.372 | 2.58 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8750970 | 23.81260 | 192061.592 | 98.69 |
| ^3B1g | 2 | 0.8932985 | 24.30789 | 196056.361 | 98.55 |
| ^3B1g | 3 | 1.0074139 | 27.41313 | 221101.798 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6855179 | 18.65389 | 150453.797 | 95.89 |
| ^1B1u | 2 | 0.7067546 | 19.23177 | 155114.704 | 94.49 |
| ^1B1u | 3 | 0.7355370 | 20.01498 | 161431.713 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6053687 | 16.47292 | 132863.077 | 99.31 |
| ^3B1u | 2 | 0.6463195 | 17.58725 | 141850.739 | 99.26 |
| ^3B1u | 3 | 0.6673265 | 18.15888 | 146461.237 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5475592 | 14.89984 | 120175.362 | 94.13 |
| ^1B2g | 2 | 0.7570373 | 20.60003 | 166150.470 | 93.87 |
| ^1B2g | 3 | 0.9112415 | 24.79614 | 199994.398 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4934241 | 13.42675 | 108294.074 | 98.75 |
| ^3B2g | 2 | 0.7483316 | 20.36314 | 164239.804 | 98.34 |
| ^3B2g | 3 | 0.9024592 | 24.55716 | 198066.903 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5475592 | 14.89984 | 120175.362 | 94.13 |
| ^1B3g | 2 | 0.7570373 | 20.60003 | 166150.470 | 93.87 |
| ^1B3g | 3 | 0.9112415 | 24.79614 | 199994.398 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4934241 | 13.42675 | 108294.074 | 98.75 |
| ^3B3g | 2 | 0.7483316 | 20.36314 | 164239.804 | 98.34 |
| ^3B3g | 3 | 0.9024592 | 24.55716 | 198066.903 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6789487 | 18.47513 | 149012.014 | 97.22 |
| ^1Au | 2 | 0.6855165 | 18.65385 | 150453.481 | 95.89 |
| ^1Au | 3 | 1.1671054 | 31.75855 | 256150.020 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6463166 | 17.58717 | 141850.103 | 99.26 |
| ^3Au | 2 | 0.6736794 | 18.33175 | 147855.526 | 98.75 |
| ^3Au | 3 | 1.0281424 | 27.97718 | 225651.174 | 7.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.0820556285
2 ^1Ag -108.0432583273
3 ^1Ag -107.9881462917
1 ^3Ag -108.1537833089
2 ^3Ag -108.0873192447
3 ^3Ag -107.9932162612
1 ^1B3u -108.1999349475
2 ^1B3u -108.0705615743
3 ^1B3u -107.9489206811
1 ^3B3u -108.2930595492
2 ^3B3u -108.0882277798
3 ^3B3u -107.9627842859
1 ^1B2u -108.1999349475
2 ^1B2u -108.0705615743
3 ^1B2u -107.9489206811
1 ^3B2u -108.2930595492
2 ^3B2u -108.0882277798
3 ^3B2u -107.9627842859
1 ^1B1g -107.9184860482
2 ^1B1g -107.9152980849
3 ^1B1g -107.7790954365
1 ^3B1g -107.9319913775
2 ^3B1g -107.9137898717
3 ^3B1g -107.7996744615
1 ^1B1u -108.1215704401
2 ^1B1u -108.1003337887
3 ^1B1u -108.0715513751
1 ^3B1u -108.2017196589
2 ^3B1u -108.1607688601
3 ^3B1u -108.1397618827
1 ^1B2g -108.2595291435
2 ^1B2g -108.0500511348
3 ^1B2g -107.8958468528
1 ^3B2g -108.3136642737
2 ^3B2g -108.0587567712
3 ^3B2g -107.9046291656
1 ^1B3g -108.2595291435
2 ^1B3g -108.0500511348
3 ^1B3g -107.8958468528
1 ^3B3g -108.3136642737
2 ^3B3g -108.0587567712
3 ^3B3g -107.9046291656
1 ^1Au -108.1281396864
2 ^1Au -108.1215718817
3 ^1Au -107.6399830105
1 ^3Au -108.1607717545
2 ^3Au -108.1334090373
3 ^3Au -107.7789459811
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4763.735 1022.202
Date and time (Linux) : Wed Oct 9 09:36:56 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 19 minutes 24 seconds
Total wall time used in DALTON: 17 minutes 2 seconds
Date and time (Linux) : Wed Oct 9 09:36:56 2019
Host name : nazare020.cluster
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