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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:25:54 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.80000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.019213 0.000000 1.000000 0.000000
IC 5.019213 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 100688.90 MHz ( 3.358620 cm-1)
@ Nuclear repulsion energy : 30.625000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
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: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.787787 -1.430395 -0.399542
Huckel EHT eigenvalues for symmetry : 2
-0.703235
Huckel EHT eigenvalues for symmetry : 3
-0.703235
Huckel EHT eigenvalues for symmetry : 5
-15.729670 -0.788625 -0.141581
Huckel EHT eigenvalues for symmetry : 6
-0.314165
Huckel EHT eigenvalues for symmetry : 7
-0.314165
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:54 2019
Host name : nazare024.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 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.036963773 3.65D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.991380
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.598728762 6.83D-01 -5.62D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.966497
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.619791960 1.28D-01 -2.11D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.975051
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.621036647 2.04D-02 -1.24D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974860
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.621072763 1.84D-03 -3.61D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974955
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.621073121 2.33D-04 -3.58D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974954
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.621073127 2.31D-05 -5.51D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974956
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.621073127 1.01D-06 -5.10D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.974956
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.621073127 2.27D-07 -5.68D-14 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.621073126644 2.27D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.62799067 -1.64612170 -0.64195031 0.74043727 0.88682197
1.69534635 2.90360227 3.83727577
2 B3u -0.74676677 0.77796218 2.21174733
3 B2u -0.74676677 0.77796218 2.21174733
4 B1g 1.69534635
5 B1u -15.60486171 -0.68393165 0.62893448 1.44428684 2.03829300
2.50101372 4.48015009 4.82782466
6 B2g 0.32728538 1.13832610 3.32849376
7 B3g 0.32728538 1.13832610 3.32849376
8 Au 2.50101372
E(LUMO) : 0.32728538 au (symmetry 7)
- E(HOMO) : -0.64195031 au (symmetry 1)
------------------------------------------
gap : 0.96923569 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.621073126644
@ Nuclear repulsion: 30.625000000000
@ Electronic energy: -139.246073126644
@ Final gradient norm: 0.000000227045
Date and time (Linux) : Wed Oct 9 08:25:54 2019
Host name : nazare024.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 0.7056 -0.0582 0.0122 -0.1767 -0.3246 -0.0000 -0.4790
2 N :s 0.0049 0.6218 0.2162 -0.6528 -1.4160 -0.0000 -0.9955
3 N :s -0.0000 -0.2198 0.2418 0.4247 1.9481 0.0000 1.2023
4 N :pz -0.0052 -0.4102 0.6740 0.5057 -0.5038 0.0000 0.2182
5 N :pz 0.0027 0.1687 -0.1219 -1.4307 0.3950 -0.0000 -0.9099
6 N :dxx -0.0016 -0.0093 0.0070 -0.0210 -0.1100 -0.3041 -0.4313
7 N :dyy -0.0016 -0.0093 0.0070 -0.0210 -0.1100 0.3041 -0.4313
8 N :dzz 0.0002 0.0266 -0.0240 -0.0246 -0.1849 0.0000 0.4005
Orbital 8
1 N :s 0.6664
2 N :s 3.4487
3 N :s -1.2981
4 N :pz 0.0257
5 N :pz 0.2083
6 N :dxx -0.3890
7 N :dyy -0.3890
8 N :dzz -0.9001
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6685 -0.8124 0.5774
2 N :px -0.1204 0.9894 -0.3849
3 N :dxz -0.0525 0.0904 0.6368
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6685 -0.8124 0.5774
2 N :py -0.1204 0.9894 -0.3849
3 N :dyz -0.0525 0.0904 0.6368
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6083
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7104 -0.0072 -0.0167 -0.5532 -0.3461 -0.0000 0.3405
2 N :s 0.0113 0.5738 0.3047 -1.9339 -1.6937 -0.0000 2.6230
3 N :s -0.0041 0.0586 8.3269 10.9264 9.9980 0.0000 6.2535
4 N :pz -0.0065 0.3734 0.1032 -0.7856 0.3294 -0.0000 -1.1488
5 N :pz 0.0027 -0.0128 -3.9799 -2.8709 -3.5260 -0.0000 -1.9652
6 N :dxx -0.0012 0.0042 -0.0201 -0.0569 -0.2368 -0.4390 -0.7459
7 N :dyy -0.0012 0.0042 -0.0201 -0.0569 -0.2368 0.4390 -0.7459
8 N :dzz 0.0003 -0.0045 0.0383 -0.1710 0.2795 0.0000 -0.1622
Orbital 8
1 N :s -1.1894
2 N :s -3.3396
3 N :s 5.0059
4 N :pz 2.6705
5 N :pz -1.9124
6 N :dxx -0.1626
7 N :dyy -0.1626
8 N :dzz -0.9042
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5559 -1.0715 -1.2280
2 N :px 0.7532 1.8455 -0.0778
3 N :dxz 0.0042 -0.2145 1.4183
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5559 -1.0715 -1.2280
2 N :py 0.7532 1.8455 -0.0778
3 N :dyz 0.0042 -0.2145 1.4183
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.8780
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:25:54 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -108.8774637631853608
Iter. 1: Coupled cluster CC2 energy : -108.8774526343487139
Iter. 2: Coupled cluster CC2 energy : -108.8787350935689915
Iter. 3: Coupled cluster CC2 energy : -108.8788192636526588
Iter. 4: Coupled cluster CC2 energy : -108.8788107316105709
Iter. 5: Coupled cluster CC2 energy : -108.8788106749371565
Iter. 6: Coupled cluster CC2 energy : -108.8788107525872704
Iter. 7: Coupled cluster CC2 energy : -108.8788107495292508
CC2 energy converged to within 0.10D-07 is -108.878810749529
Final 2-norm of the CC vector function: 1.34828657D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6210731266
Total MP2 energy: -108.8774637632
Total CC2 energy: -108.8788107495
+--------------------------------------------+
! 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: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9351995896 25.4480753453
2 0.9824546215 26.7339501758
3 1.0992605652 29.9124015856
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.943611159939621
@@ 1 2 -107.896356127982116
@@ 1 3 -107.779550184363359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8993 %
Double Excitation Contribution : 3.1007 %
||T1||/||T2|| : 5.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.325624 |
| 5 5 | 1 2 | 26 | | 0.891190 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.038628 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.039137 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.066882 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.066884 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.041336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.196875
Printed all double excitations greater than 0.035218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7216 %
Double Excitation Contribution : 4.2784 %
||T1||/||T2|| : 4.7301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.898577 |
| 5 5 | 1 2 | 26 | | -0.351769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046147 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.062464 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.062463 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.083260 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.083261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1039 %
Double Excitation Contribution : 3.8961 %
||T1||/||T2|| : 4.9666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.923568 |
| 2 2 | 1 1 | 16 | | -0.225007 |
| 3 3 | 1 1 | 18 | | -0.224942 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.075066 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.075066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196065
Printed all double excitations greater than 0.039477
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8441318419 22.9699958746
2 0.9595614167 26.1109943825
3 1.0139390651 27.5906854672
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.034678907599542
@@ 1 2 -107.919249332842426
@@ 1 3 -107.864871684383274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4962 %
Double Excitation Contribution (+/-): 0.1397 % / 0.3641 %
||T1||/||T2|| : 14.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.489806 |
| 1 1 | 2 3 | 12 | | -0.256346 |
| 5 5 | 1 2 | 26 | | 0.820614 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.020565 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.020565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7297 %
Double Excitation Contribution (+/-): 0.4064 % / 0.8640 %
||T1||/||T2|| : 8.8159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.837742 |
| 1 1 | 2 3 | 12 | | 0.320090 |
| 5 5 | 1 2 | 26 | | -0.363222 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029027 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029028 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026265 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026265 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.037584 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.037584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5742 %
Double Excitation Contribution (+/-): 0.5247 % / 0.9012 %
||T1||/||T2|| : 8.3148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.215455 |
| 1 1 | 2 3 | 12 | | 0.685171 |
| 2 2 | 1 1 | 16 | | 0.393308 |
| 3 3 | 1 1 | 18 | | 0.393302 |
| 5 5 | 1 2 | 26 | | 0.390948 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.024245 |
| 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.024245 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.027902 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.031709 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.027903 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.031708 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031816 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023881
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6162760015 16.7697230550
2 0.9691629703 26.3722659462
3 1.1171851975 30.4001556432
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.262534748073719
@@ 2 2 -107.909647779256417
@@ 2 3 -107.761625552018302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1416 %
Double Excitation Contribution : 3.8584 %
||T1||/||T2|| : 4.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.971173 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105815 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039984 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.082636 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.042797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8535 %
Double Excitation Contribution : 3.1465 %
||T1||/||T2|| : 5.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.979215 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.047068 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.038440 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039848 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.069996 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.070952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8643 %
Double Excitation Contribution : 2.1357 %
||T1||/||T2|| : 6.7692
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 | 7 | | 0.980797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.056525 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.043004 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.042672 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.040616 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.035415 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.033573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5082925430 13.8313436796
2 0.9415960831 25.6221327871
3 1.0864242036 29.5631064181
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.370518206494410
@@ 2 2 -107.937214666455716
@@ 2 3 -107.792386545966792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1620 %
Double Excitation Contribution (+/-): 0.2168 % / 0.6212 %
||T1||/||T2|| : 10.8781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.983225 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.026488 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.026587 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.037475 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0818 %
Double Excitation Contribution (+/-): 0.2692 % / 0.6490 %
||T1||/||T2|| : 10.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.982709 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.026348 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.023159 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.033738 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.034002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4545 %
Double Excitation Contribution (+/-): 0.1270 % / 0.4185 %
||T1||/||T2|| : 13.5020
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 | 7 | | 0.974353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.019596 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.015106 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.021029 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.019485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014772
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6162760015 16.7697230550
2 0.9691629703 26.3722659462
3 1.1171851975 30.4001556432
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.262534748073719
@@ 3 2 -107.909647779256417
@@ 3 3 -107.761625552018288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1416 %
Double Excitation Contribution : 3.8584 %
||T1||/||T2|| : 4.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.971173 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.082636 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105815 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039984 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.042797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8535 %
Double Excitation Contribution : 3.1465 %
||T1||/||T2|| : 5.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.979215 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.047068 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.038440 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.039848 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.070952 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.069996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8643 %
Double Excitation Contribution : 2.1357 %
||T1||/||T2|| : 6.7692
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 | 8 | | 0.980797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.056525 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.042672 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.040616 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.043004 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.033573 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.035415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029228
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5082925430 13.8313436796
2 0.9415960831 25.6221327871
3 1.0864242036 29.5631064181
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.370518206494410
@@ 3 2 -107.937214666455716
@@ 3 3 -107.792386545966806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1620 %
Double Excitation Contribution (+/-): 0.2168 % / 0.6212 %
||T1||/||T2|| : 10.8781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.983225 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.037475 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.026488 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020885 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.026587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199160
Printed all double excitations greater than 0.018308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0818 %
Double Excitation Contribution (+/-): 0.2692 % / 0.6490 %
||T1||/||T2|| : 10.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.982709 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.026348 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.023159 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.034002 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.033738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4545 %
Double Excitation Contribution (+/-): 0.1270 % / 0.4185 %
||T1||/||T2|| : 13.5020
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 | 8 | | 0.974353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.019596 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.019485 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.021029 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.015106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014772
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.739
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1003479256 29.9419901678
2 1.1036228025 30.0311041018
3 1.7897188170 48.7007263566
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.778462823940373
@@ 4 2 -107.775187947027334
@@ 4 3 -107.089091932551412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0112 %
Double Excitation Contribution : 1.9888 %
||T1||/||T2|| : 7.0201
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 | 6 | | 0.700027 |
| 3 2 | 1 1 | 4 | | 0.700027 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.032332 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.032332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1484 %
Double Excitation Contribution : 1.8516 %
||T1||/||T2|| : 7.2807
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 | 6 | | -0.700527 |
| 3 2 | 1 1 | 4 | | 0.700527 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.028822 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.028822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.7007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3738 %
Double Excitation Contribution : 11.6262 %
||T1||/||T2|| : 2.7570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.938529 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.298915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.188015
Printed all double excitations greater than 0.068194
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0759766636 29.2788143929
2 1.1044868595 30.0546162879
3 1.7825615160 48.5059662889
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.802834085974823
@@ 4 2 -107.774323890060487
@@ 4 3 -107.096249233562759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4860 %
Double Excitation Contribution (+/-): 0.1081 % / 0.4059 %
||T1||/||T2|| : 13.9125
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 | 6 | | 0.705242 |
| 3 2 | 1 1 | 4 | | 0.705242 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004157 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.002875 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004153 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004157 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.002875 |
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003575 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003195 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003575 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004153 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003195 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004662 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.006736 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005043 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.008788 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.004041 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003348 |
| 1 2 3 1 | 1 2 1 3 | 8 6 | (-) 98 | -0.003063 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005451 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009101 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.003819 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009477 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005043 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008788 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003348 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004662 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004041 |
| 3 1 1 2 | 2 3 3 1 | 6 9 | (-) 150 | 0.003063 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.006736 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 169 | -0.004108 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 169 | -0.003161 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004167 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 135 | -0.003161 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006081 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004167 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008318 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006081 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005951 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.006414 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010589 |
| 7 1 5 2 | 2 3 2 1 | 17 9 | (+) 161 | -0.003454 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005451 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009101 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009477 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.003819 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005951 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.006414 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.010589 |
| 1 6 3 5 | 1 2 1 2 | 8 17 | (+) 296 | -0.003454 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003066 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.003921 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.004923 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.003077 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.011205 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003040 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.009767 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.004972 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.008257 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003504 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.003961 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.006228 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.006701 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003556 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003696 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.002920 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007157 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005755 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.003921 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.004923 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.003077 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.006228 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.006701 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.002920 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007157 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005755 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003066 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.009767 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.011205 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003040 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.004972 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.008257 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003504 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.003961 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003556 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003696 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003637 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003646 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008717 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003637 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003532 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.003112 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002990 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003646 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008717 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.003112 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002990 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003532 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003930 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003930 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.004175 |
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.004021 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.011409 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006234 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004841 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.003924 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.003222 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.009097 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.004061 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.014273 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.007545 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003258 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.002894 |
| 6 5 3 1 | 1 2 1 3 | 7 14 | (+) 1153 | 0.003681 |
| 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | -0.003889 |
| 6 5 3 1 | 2 2 1 3 | 8 14 | (+) 1154 | -0.002951 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.003136 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.004061 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003924 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.003222 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003136 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.004175 |
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.004021 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009097 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.014273 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007545 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.011409 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006234 |
| 4 7 5 3 | 1 2 1 1 | 10 23 | (+) 1255 | 0.003681 |
| 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003889 |
| 4 7 5 3 | 1 2 2 1 | 11 23 | (+) 1256 | -0.002951 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004841 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003258 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.002894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4197 %
Double Excitation Contribution (+/-): 0.1108 % / 0.4695 %
||T1||/||T2|| : 13.0888
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 | 6 | | -0.705050 |
| 3 2 | 1 1 | 4 | | 0.705050 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016283 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.016283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1052 %
Double Excitation Contribution (+/-): 0.2450 % / 0.6498 %
||T1||/||T2|| : 10.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.991640 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.023542 |
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.023542 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.032691 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.032691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6436053292 17.5133918919
2 0.8168300335 22.2270758756
3 0.8801678173 23.9505846453
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.235205420347697
@@ 5 2 -108.061980716035265
@@ 5 3 -107.998642932245687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2302 %
Double Excitation Contribution : 1.7698 %
||T1||/||T2|| : 7.4500
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 | 19 | | -0.694178 |
| 7 3 | 1 1 | 22 | | 0.694178 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.026800 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.026800 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.036574 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.036574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7289 %
Double Excitation Contribution : 2.2711 %
||T1||/||T2|| : 6.5598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.213463 |
| 5 1 | 1 3 | 13 | | -0.295540 |
| 6 2 | 1 1 | 19 | | 0.644130 |
| 7 3 | 1 1 | 22 | | 0.644130 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.030142 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.030142 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038689 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4735 %
Double Excitation Contribution : 3.5265 %
||T1||/||T2|| : 5.2303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 13 | | 0.915140 |
| 6 2 | 1 1 | 19 | | 0.200963 |
| 7 3 | 1 1 | 22 | | 0.200963 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.046215 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.041977 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.054309 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.074053 |
| 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.039295 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.074053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196442
Printed all double excitations greater than 0.037558
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5485524189 14.9268706307
2 0.5917022972 16.1010385469
3 0.8155573463 22.1924442960
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.330258330601424
@@ 5 2 -108.287108452334124
@@ 5 3 -108.063253403209345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6141 %
Double Excitation Contribution (+/-): 0.1194 % / 0.2665 %
||T1||/||T2|| : 16.0670
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 | 19 | | 0.689248 |
| 7 3 | 1 1 | 22 | | 0.689248 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.002894 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.002894 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002915 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003507 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002915 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003507 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004433 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004095 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.002593 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004366 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006886 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002517 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.002597 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011770 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.002820 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009788 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.003302 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003635 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003474 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006214 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003870 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003517 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004001 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004253 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006458 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002781 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003648 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002713 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003444 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004433 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004095 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | 0.002593 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004366 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006886 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003517 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004001 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004253 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006458 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008769 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002713 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002851 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002517 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.002597 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004157 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009788 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004243 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003444 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002781 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003648 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008506 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.003302 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011770 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.002820 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003635 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003474 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006214 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003870 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003629 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004503 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003629 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004503 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002640 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009111 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002615 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009111 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004964 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003099 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002560 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003248 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003010 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004434 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003926 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003169 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003909 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005621 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005621 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004050 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003244 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003560 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003444 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004920 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.002968 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005621 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.005274 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003040 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003763 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002610 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007849 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007849 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003388 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002610 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007556 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003812 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009111 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002640 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009111 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002615 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004964 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003099 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002560 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003248 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003010 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005621 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004434 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003926 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003169 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003909 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005621 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002610 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004050 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003560 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005621 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005274 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002968 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003763 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003444 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004920 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007849 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003040 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003244 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002610 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007556 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007849 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003388 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003812 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004095 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004095 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004157 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008769 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004243 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008506 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199614
Printed all double excitations greater than 0.002485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5934 %
Double Excitation Contribution (+/-): 0.1046 % / 0.3021 %
||T1||/||T2|| : 15.6501
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 | 19 | | 0.693877 |
| 7 3 | 1 1 | 22 | | -0.693877 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002847 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003610 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.002847 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003610 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004515 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004350 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004856 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007213 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002557 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.002725 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012049 |
| 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.002777 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005536 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.010189 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005341 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003841 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005649 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004303 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003732 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004070 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004545 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006345 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003150 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003726 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.010292 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.004840 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003278 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004515 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004350 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.004856 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007213 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003732 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004070 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004545 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006345 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003350 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.010292 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003278 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002557 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.002725 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009003 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005536 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003815 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.004840 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003150 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003726 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004428 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.010189 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012049 |
| 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.002777 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.005341 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003841 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005649 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004303 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003351 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004426 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.003351 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004426 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002797 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009181 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002686 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005609 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005145 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003227 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002685 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003386 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003065 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004525 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004002 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003282 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003951 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005525 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004103 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003208 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.003589 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.002578 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004420 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003605 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.005201 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003245 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005499 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.006250 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003635 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002735 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003547 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003538 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007545 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003391 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002662 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003693 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003743 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005609 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002797 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009181 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002686 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005145 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003227 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002685 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003386 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003065 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004525 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004002 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003282 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.003951 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005525 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002662 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.003589 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.004103 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | 0.002737 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.002578 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004420 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003693 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005499 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006250 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003245 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003547 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003605 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.005201 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003635 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002735 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003208 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003538 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007545 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003391 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003743 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004392 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004961 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002846 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.002940 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003508 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004414 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004392 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004961 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002846 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.002940 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009003 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003350 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003815 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004428 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003508 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.002551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2410 %
Double Excitation Contribution (+/-): 0.2258 % / 0.5332 %
||T1||/||T2|| : 11.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.293128 |
| 5 1 | 1 3 | 13 | | 0.926064 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028654 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028654 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.017829 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.017829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199240
Printed all double excitations greater than 0.017424
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5219135535 14.2019902280
2 1.0134111995 27.5763215113
3 1.0393983853 28.2834688090
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.356897196054817
@@ 6 2 -107.865399550064311
@@ 6 3 -107.839412364251956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7176 %
Double Excitation Contribution : 3.2824 %
||T1||/||T2|| : 5.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.972929 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.040454 |
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.037415 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.094809 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.073294 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.040535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6666 %
Double Excitation Contribution : 3.3334 %
||T1||/||T2|| : 5.3851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.978646 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | -0.037179 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.074363 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.074840 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.052363 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196638
Printed all double excitations greater than 0.036515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0390 %
Double Excitation Contribution : 2.9610 %
||T1||/||T2|| : 5.7247
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 | 10 | | 0.982223 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.037057 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.054420 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053614 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.048949 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.064645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034415
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4590468283 12.4912996156
2 0.9918987396 26.9909377013
3 1.0268902092 27.9431040251
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.419763921214411
@@ 6 2 -107.886912009903369
@@ 6 3 -107.851920540288319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2102 %
Double Excitation Contribution (+/-): 0.2235 % / 0.5663 %
||T1||/||T2|| : 11.2078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982959 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.024291 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.035184 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019514 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.024229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1125 %
Double Excitation Contribution (+/-): 0.2568 % / 0.6307 %
||T1||/||T2|| : 10.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.911377 |
| 5 2 | 1 1 | 10 | | -0.358560 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.026989 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.032321 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.022673 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.032518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0658 %
Double Excitation Contribution (+/-): 0.2440 % / 0.6903 %
||T1||/||T2|| : 10.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.361107 |
| 5 2 | 1 1 | 10 | | 0.922675 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.025288 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.027921 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.022737 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.020899 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.022030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019331
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5219135535 14.2019902280
2 1.0134111995 27.5763215113
3 1.0393983853 28.2834688090
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.356897196054817
@@ 7 2 -107.865399550064311
@@ 7 3 -107.839412364251956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7176 %
Double Excitation Contribution : 3.2824 %
||T1||/||T2|| : 5.4282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.972929 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.040454 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.094809 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.073294 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.037415 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.040535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196690
Printed all double excitations greater than 0.036235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6666 %
Double Excitation Contribution : 3.3334 %
||T1||/||T2|| : 5.3851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.978646 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.074363 |
| 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | -0.037179 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.074840 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.052363 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.041270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196638
Printed all double excitations greater than 0.036515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0390 %
Double Excitation Contribution : 2.9610 %
||T1||/||T2|| : 5.7247
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 | 11 | | 0.982223 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.037057 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.054420 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.048949 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053614 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.064645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034415
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4590468283 12.4912996156
2 0.9918987396 26.9909377013
3 1.0268902092 27.9431040251
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.419763921214411
@@ 7 2 -107.886912009903369
@@ 7 3 -107.851920540288319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2102 %
Double Excitation Contribution (+/-): 0.2235 % / 0.5663 %
||T1||/||T2|| : 11.2078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982959 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.024291 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.024229 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.035184 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.019514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199209
Printed all double excitations greater than 0.017774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1125 %
Double Excitation Contribution (+/-): 0.2568 % / 0.6307 %
||T1||/||T2|| : 10.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.911377 |
| 5 3 | 1 1 | 11 | | -0.358560 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.026989 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.032321 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.022673 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.032518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0658 %
Double Excitation Contribution (+/-): 0.2440 % / 0.6903 %
||T1||/||T2|| : 10.2977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.361107 |
| 5 3 | 1 1 | 11 | | 0.922675 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.025288 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.022030 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.022737 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.027921 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.020899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019331
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
3 1.41017447D+00 2.11477139D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.63028631
2 0.64360553
3 1.41017447
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.114771D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6302863118 17.1509629938
2 0.6436054266 17.5133945417
3 1.4101563121 38.3723052049
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.248524437687180
@@ 8 2 -108.235205322970742
@@ 8 3 -107.468654437420795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5776 %
Double Excitation Contribution : 1.4224 %
||T1||/||T2|| : 8.3249
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 | 7 | | -0.693552 |
| 7 2 | 1 1 | 4 | | 0.693552 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.004881 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.004881 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.005601 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007190 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.005601 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007190 |
| 1 3 5 2 | 5 1 1 1 | 29 4 | 131 | -0.004938 |
| 1 3 5 2 | 2 1 2 1 | 31 4 | 133 | 0.004938 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009981 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005946 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.006325 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012497 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017118 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.008892 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.009008 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008428 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007766 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009639 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008428 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009981 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005947 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017118 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.006324 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012496 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.008892 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007766 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009640 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.009008 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.006642 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008835 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.006641 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008835 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019075 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019075 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010739 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006701 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006302 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011919 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.004991 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009212 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008176 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006804 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008160 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011919 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.007099 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.005263 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008683 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008683 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005277 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.007099 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.005263 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.016052 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.016051 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005277 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007742 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019075 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019075 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010740 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006701 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006302 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.004991 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009212 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008176 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006804 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008160 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011919 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011919 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005277 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.007099 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.005263 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.005263 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.007099 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.016051 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008683 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008683 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005277 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.016051 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007741 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009981 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.016091 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006535 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.008892 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008414 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015029 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012898 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005947 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.005507 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.011219 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014517 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011635 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008673 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.020267 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011156 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007807 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015759 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005947 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.005507 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.016091 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006534 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.020267 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009981 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011156 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015029 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.011220 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015759 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011635 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008672 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007807 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.008892 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014517 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008414 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.004771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2301 %
Double Excitation Contribution : 1.7699 %
||T1||/||T2|| : 7.4500
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 | 7 | | 0.694179 |
| 7 2 | 1 1 | 4 | | 0.694177 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036573 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198222
Printed all double excitations greater than 0.026607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0049 %
Double Excitation Contribution : 3.9951 %
||T1||/||T2|| : 4.9021
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 | 8 | | 0.690856 |
| 7 2 | 2 1 | 5 | | 0.682894 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.042281 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.051784 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.051273 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.042764 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.050466 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.043685 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.050958 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.044204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195964
Printed all double excitations greater than 0.039975
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5917035807 16.1010734719
2 0.6280837102 17.0910271546
3 1.3866813129 37.7335179833
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.287107168862235
@@ 8 2 -108.250727039318107
@@ 8 3 -107.492129436585188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5934 %
Double Excitation Contribution (+/-): 0.1046 % / 0.3020 %
||T1||/||T2|| : 15.6506
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 | 7 | | 0.693882 |
| 7 2 | 1 1 | 4 | | 0.693871 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.002847 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003610 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.002847 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003610 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004351 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.003114 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005817 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003400 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007148 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.002884 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003911 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004258 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004655 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003912 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004350 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009003 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003401 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004427 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007147 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.003114 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005818 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003349 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004258 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003815 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004655 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.002884 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003352 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004426 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003351 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004426 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009182 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002796 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005610 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.002687 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005142 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.003226 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002684 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003386 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003065 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005524 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004525 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004003 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003282 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003951 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.004103 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003208 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004421 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002662 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003694 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003589 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002578 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003604 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005201 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003508 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003244 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005500 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.006252 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003635 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002735 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003547 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007545 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003391 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003538 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003743 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002796 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005609 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.002687 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009181 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005143 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.003226 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002684 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003386 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003065 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004525 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004003 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003282 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003951 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005524 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003589 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.004103 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002738 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002578 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003538 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005500 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.006253 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003244 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003547 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007544 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003635 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002735 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003208 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004421 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003604 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005201 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002662 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003694 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003509 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003390 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003743 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004391 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004961 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007629 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003222 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004414 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003732 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004070 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004857 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007213 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004544 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006344 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002845 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002939 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | -0.002557 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.002726 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.005342 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005715 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005648 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004303 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004514 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.009954 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004188 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003840 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007725 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002845 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002939 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | -0.002557 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.002726 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004514 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009003 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007629 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004427 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003223 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.009954 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004392 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004961 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004188 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004857 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007214 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.005342 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003349 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007724 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003815 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005648 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004303 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003840 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004414 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005715 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003731 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004070 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004544 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199593
Printed all double excitations greater than 0.002551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.1303 % / 0.4225 %
||T1||/||T2|| : 13.4131
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 | 7 | | 0.696458 |
| 7 2 | 1 1 | 4 | | -0.696457 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.018009 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.018009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9596 %
Double Excitation Contribution (+/-): 0.1873 % / 0.8531 %
||T1||/||T2|| : 9.7529
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 | 8 | | 0.692263 |
| 7 2 | 2 1 | 5 | | 0.692250 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.021261 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021260 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.021373 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.021376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020400
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -108.8788107495292508
Iter. 1: Coupled cluster CCSD energy : -108.8856417876043281
Iter. 2: Coupled cluster CCSD energy : -108.8903729507808578
Iter. 3: Coupled cluster CCSD energy : -108.8903089269649342
Iter. 4: Coupled cluster CCSD energy : -108.8903969209597449
Iter. 5: Coupled cluster CCSD energy : -108.8904049185867535
Iter. 6: Coupled cluster CCSD energy : -108.8904052629823127
Iter. 7: Coupled cluster CCSD energy : -108.8904055784678064
Iter. 8: Coupled cluster CCSD energy : -108.8904055691030663
CCSD energy converged to within 0.10D-07 is -108.890405569103
Final 2-norm of the CC vector function: 1.02851980D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8788107495
Total CCSD energy: -108.8904055691
+--------------------------------------------+
! 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: 1995
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 0.9276646332 25.2430387515
2 0.9810368776 26.6953714017
3 1.0795015129 29.3747304239
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.962740935919726
@@ 1 2 -107.909368691460685
@@ 1 3 -107.810904056162158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6708 %
Double Excitation Contribution : 5.3292 %
||T1||/||T2|| : 4.2148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.373284 |
| 5 5 | 1 2 | 26 | | 0.855512 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.046780 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.052331 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.048019 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.070867 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.070867 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.047705 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | 1530 | 0.046395 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | 1750 | 0.046395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9494 %
Double Excitation Contribution : 6.0506 %
||T1||/||T2|| : 3.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.873905 |
| 5 5 | 1 2 | 26 | | -0.391372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.060626 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.065329 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.065329 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091244 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.7224 %
Double Excitation Contribution : 47.2776 %
||T1||/||T2|| : 1.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.661457 |
| 2 2 | 1 1 | 16 | | -0.189720 |
| 3 3 | 1 1 | 18 | | -0.189641 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.245968 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.245969 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.362610 |
| 6 6 1 1 | 2 1 3 3 | 8 7 | 1513 | -0.146640 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.362611 |
| 7 7 1 1 | 2 1 3 3 | 8 7 | 1723 | -0.146640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.145220
Printed all double excitations greater than 0.137517
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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 0.8407023946 22.8766758649
2 0.9575410286 26.0560168257
3 1.0146214301 27.6092535618
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.049703174534116
@@ 1 2 -107.932864540514558
@@ 1 3 -107.875784139013291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2010 %
Double Excitation Contribution (+/-): 0.1285 % / 0.6705 %
||T1||/||T2|| : 11.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.499794 |
| 1 1 | 2 3 | 12 | | -0.260516 |
| 5 5 | 1 2 | 26 | | 0.811893 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023596 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023596 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.023257 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.023257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5621 %
Double Excitation Contribution (+/-): 0.3119 % / 1.1260 %
||T1||/||T2|| : 8.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.811709 |
| 1 1 | 2 3 | 12 | | 0.388760 |
| 5 5 | 1 2 | 26 | | -0.340681 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024169 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024169 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.025459 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.025459 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040560 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4500 %
Double Excitation Contribution (+/-): 0.4256 % / 1.1244 %
||T1||/||T2|| : 7.9696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.268736 |
| 1 1 | 2 3 | 12 | | 0.590122 |
| 2 2 | 1 1 | 16 | | 0.444804 |
| 3 3 | 1 1 | 18 | | 0.444804 |
| 5 5 | 1 2 | 26 | | 0.401493 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.031657 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.031657 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.031962 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.031962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024900
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6065810344 16.5059095805
2 0.9620914613 26.1798403979
3 1.1079959176 30.1501026181
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.283824534742777
@@ 2 2 -107.928314107825756
@@ 2 3 -107.782409651458508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1378 %
Double Excitation Contribution : 6.8622 %
||T1||/||T2|| : 3.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.955583 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162538 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.101896 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.060644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0182 %
Double Excitation Contribution : 4.9818 %
||T1||/||T2|| : 4.3673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.970147 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.063257 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.047212 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.049151 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.049628 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.076735 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.081582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2626 %
Double Excitation Contribution : 3.7374 %
||T1||/||T2|| : 5.0751
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 | 7 | | 0.974424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.062381 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.044724 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.054294 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.053080 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.049538 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.039698 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.051139 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.042185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038664
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5047165686 13.7340364652
2 0.9349601485 25.4415598216
3 1.0781961936 29.3392108775
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.385689000508791
@@ 2 2 -107.955445420610189
@@ 2 3 -107.812209375513987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9783 %
||T1||/||T2|| : 9.1994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.981206 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.029272 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.027608 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051590 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024638 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.2319 % / 1.0923 %
||T1||/||T2|| : 8.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.980957 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.024866 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.023100 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.039541 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.039502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.1417 % / 0.7244 %
||T1||/||T2|| : 10.6987
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 | 7 | | 0.972544 |
| 1 2 | 2 1 | 8 | | 0.201115 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.020626 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.023064 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.027400 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.025183 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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 0.6065810344 16.5059095805
2 0.9620914613 26.1798403979
3 1.1079959176 30.1501026181
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.283824534742777
@@ 3 2 -107.928314107825742
@@ 3 3 -107.782409651458508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1378 %
Double Excitation Contribution : 6.8622 %
||T1||/||T2|| : 3.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.955583 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.101896 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162538 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.060644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.193016
Printed all double excitations greater than 0.052392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0182 %
Double Excitation Contribution : 4.9818 %
||T1||/||T2|| : 4.3673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.970147 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.063257 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.047212 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.049151 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.049628 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.081582 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.076735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2626 %
Double Excitation Contribution : 3.7374 %
||T1||/||T2|| : 5.0751
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 | 8 | | 0.974424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.062381 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.054294 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.053080 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.044724 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.049538 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.051139 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.039698 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.042185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196227
Printed all double excitations greater than 0.038664
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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 0.5047165686 13.7340364652
2 0.9349601485 25.4415598216
3 1.0781961936 29.3392108775
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.385689000508791
@@ 3 2 -107.955445420610189
@@ 3 3 -107.812209375513987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.1895 % / 0.9783 %
||T1||/||T2|| : 9.1994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.981206 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051590 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.029272 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024638 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.027608 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.2319 % / 1.0923 %
||T1||/||T2|| : 8.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.980957 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.024866 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.023100 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.039502 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.039541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.1417 % / 0.7244 %
||T1||/||T2|| : 10.6987
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 | 8 | | 0.972544 |
| 1 3 | 2 1 | 9 | | 0.201115 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.020626 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.027400 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.023064 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.025183 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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 1.0539670391 28.6799020460
2 1.0863904605 29.5621882219
3 1.0895445292 29.6480147992
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.836438529987447
@@ 4 2 -107.804015108633905
@@ 4 3 -107.800861039856031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.6799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4835 %
Double Excitation Contribution : 99.5165 %
||T1||/||T2|| : 0.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.057693 |
| 8 5 | 1 2 | 9 | | 0.035022 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.562566 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.791075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.013906
Printed all double excitations greater than 0.199516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9521 %
Double Excitation Contribution : 4.0479 %
||T1||/||T2|| : 4.8687
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 | 6 | | 0.692599 |
| 3 2 | 1 1 | 4 | | 0.692599 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.045749 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.045749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1492 %
Double Excitation Contribution : 3.8508 %
||T1||/||T2|| : 4.9968
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 | 6 | | -0.693338 |
| 3 2 | 1 1 | 4 | | 0.693338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008742 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009748 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008742 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.011190 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.009748 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.011190 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.019483 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.019483 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.012336 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008470 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.008470 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.025056 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.011930 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036744 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.011121 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.019483 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.008470 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.012336 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.019483 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.008470 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013623 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.013623 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.013623 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.013623 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.035903 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.025056 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.036744 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.011930 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.011121 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.035903 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.012407 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012407 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030000 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.030000 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.023878 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.008688 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.012407 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.016784 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009479 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010438 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.019589 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.012407 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.016784 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.019589 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.030000 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.030000 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.023878 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.008688 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.009479 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.010438 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.010438 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.010438 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.016360 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014543 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.012949 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | 0.007945 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.036675 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.012435 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.016360 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.014543 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.009186 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.011899 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.009186 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.012949 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | -0.007945 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036675 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.012435 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.011899 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009186 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.009186 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.013454 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.013454 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.020331 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.015638 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.017477 |
| 8 5 1 1 | 1 2 2 3 | 2 14 | 1148 | 0.008262 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.033939 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019903 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.010256 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.018423 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.010665 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.016056 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038214 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.019903 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.007934 |
| 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.015638 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.012201 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.015638 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.016056 |
| 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.015638 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.018423 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.010665 |
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.020331 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.012201 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.017477 |
| 7 7 2 3 | 2 2 1 1 | 5 23 | 1250 | -0.008262 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.038214 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.019903 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.033939 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.019903 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.010256 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | 0.007934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.196111
Printed all double excitations greater than 0.007849
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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 1.0250616033 27.8933451267
2 1.0640114366 28.9532240057
3 1.0898843258 29.6572611330
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.865343965786735
@@ 4 2 -107.826394132481568
@@ 4 3 -107.800521243331175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0301 %
Double Excitation Contribution (+/-): 0.6126 % / 99.3573 %
||T1||/||T2|| : 0.0174
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 | 6 | | 0.012268 |
| 3 2 | 1 1 | 4 | | -0.012268 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.556292 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.792970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.003471
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0138 %
Double Excitation Contribution (+/-): 0.1274 % / 0.8588 %
||T1||/||T2|| : 10.0200
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 | 6 | | 0.703557 |
| 3 2 | 1 1 | 4 | | 0.703557 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.020818 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8463 %
Double Excitation Contribution (+/-): 0.1422 % / 1.0115 %
||T1||/||T2|| : 9.2561
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 | 6 | | -0.702995 |
| 3 2 | 1 1 | 4 | | 0.702995 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.024157 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.024157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021482
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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 0.6368497823 17.3295641105
2 0.8144197232 22.1614879956
3 0.8786385320 23.9089706755
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.253555786793598
@@ 5 2 -108.075985845923199
@@ 5 3 -108.011767037119057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8956 %
Double Excitation Contribution : 3.1044 %
||T1||/||T2|| : 5.5868
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 | 19 | | -0.689212 |
| 7 3 | 1 1 | 22 | | 0.689212 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.035328 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067664 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035328 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5783 %
Double Excitation Contribution : 3.4217 %
||T1||/||T2|| : 5.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.224353 |
| 5 1 | 1 3 | 13 | | -0.301018 |
| 6 2 | 1 1 | 19 | | 0.636575 |
| 7 3 | 1 1 | 22 | | 0.636575 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.064452 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.064452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1911 %
Double Excitation Contribution : 4.8089 %
||T1||/||T2|| : 4.4491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.217629 |
| 5 1 | 1 3 | 13 | | 0.898182 |
| 6 2 | 1 1 | 19 | | 0.206265 |
| 7 3 | 1 1 | 22 | | 0.206265 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.061048 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.057091 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066955 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.076799 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.076799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195132
Printed all double excitations greater than 0.043858
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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 0.5422736340 14.7560162008
2 0.5879526910 15.9990065732
3 0.8122201675 22.1016350407
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.348131935138170
@@ 5 2 -108.302452878063363
@@ 5 3 -108.078185401610085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5031 %
Double Excitation Contribution (+/-): 0.1231 % / 0.3738 %
||T1||/||T2|| : 14.1513
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 | 19 | | 0.688598 |
| 7 3 | 1 1 | 22 | | 0.688598 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003855 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003855 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003283 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003635 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003283 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003635 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004174 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004192 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004253 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007538 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002897 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003028 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011819 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009122 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004318 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004351 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007152 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004923 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003370 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004159 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005088 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008048 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003431 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002960 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004174 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004192 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.004253 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007538 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003370 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004159 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005088 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008048 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008614 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003053 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | -0.002897 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003028 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.003979 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009122 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004359 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002960 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003431 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009219 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011819 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004318 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004351 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007152 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004923 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004405 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005009 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004405 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005009 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002912 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010888 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003001 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010888 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003257 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003257 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005933 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004358 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003144 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004063 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004324 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004660 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004442 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003654 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004469 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007710 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002911 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007710 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002910 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.004021 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003206 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003654 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.002948 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003394 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006642 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003143 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004716 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009201 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003594 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004726 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004155 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002923 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009910 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003013 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009910 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003013 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003281 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002923 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007641 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005248 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010888 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002912 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010888 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003001 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003257 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005933 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004358 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003144 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004063 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007710 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004324 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004660 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004442 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003654 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004469 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003257 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007710 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002911 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.002948 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002923 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002910 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.004021 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003654 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004716 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009201 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003143 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004155 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003394 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006642 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009910 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003013 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003594 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004726 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003206 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002923 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007641 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009910 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003013 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003281 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005248 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004192 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004192 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.003979 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008614 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004359 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009219 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.002820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.0957 % / 0.4284 %
||T1||/||T2|| : 13.7776
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 | 19 | | 0.693238 |
| 7 3 | 1 1 | 22 | | -0.693238 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003369 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003369 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003393 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003661 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003393 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003661 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004382 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004324 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.004452 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008466 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003215 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011939 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.004498 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011868 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006305 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004825 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006437 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005300 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003684 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003850 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004957 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007931 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003361 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011326 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005363 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003752 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004382 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004324 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.004452 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.008466 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003684 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003850 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004957 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.007931 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003701 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011326 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003752 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003215 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007097 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.004498 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003320 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005363 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003361 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003449 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011868 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011939 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006305 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004825 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006437 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005300 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004149 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004778 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004149 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004778 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003012 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011114 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003068 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005981 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003255 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005946 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004596 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002983 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003452 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004482 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004802 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004528 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003736 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004427 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007755 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002948 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002968 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003941 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003000 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003555 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003019 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004424 |
| 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | 0.002927 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005336 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003484 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006798 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003307 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004975 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010035 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004975 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003825 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003519 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009680 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.002910 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003133 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003156 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003990 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005158 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005981 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003012 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011114 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003068 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003255 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005946 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004596 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.002983 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003452 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004482 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004802 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004528 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003736 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004427 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007755 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.002948 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003019 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003156 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004424 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.002968 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003941 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | -0.002927 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003555 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005336 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003990 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004975 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010035 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003307 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003825 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003484 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006798 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004975 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003000 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003519 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009680 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | 0.002910 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003133 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005158 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004526 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006617 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003202 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004805 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003098 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003486 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006573 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003304 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004526 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006617 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003202 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004805 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007097 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003098 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003701 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003304 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003320 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003449 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003486 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.002896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9142 %
Double Excitation Contribution (+/-): 0.1864 % / 0.8994 %
||T1||/||T2|| : 9.5445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.301679 |
| 5 1 | 1 3 | 13 | | 0.920934 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.030869 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.030869 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023528 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020840
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.5181354408 14.0991825532
2 1.0074631498 27.4144668475
3 1.0290733656 28.0025107303
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.372270128272547
@@ 6 2 -107.882942419268289
@@ 6 3 -107.861332203551612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0821 %
Double Excitation Contribution : 4.9179 %
||T1||/||T2|| : 4.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.964726 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.131130 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.083806 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.046492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5562 %
Double Excitation Contribution : 5.4438 %
||T1||/||T2|| : 4.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.965574 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.084288 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.089325 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054130 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.070601 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0759 %
Double Excitation Contribution : 4.9241 %
||T1||/||T2|| : 4.3941
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 | 10 | | 0.968496 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.051894 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051090 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.063240 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.052659 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.045438 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.082288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044381
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.4568589177 12.4317635393
2 0.9857575920 26.8238285747
3 1.0162809659 27.6544118287
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.433546651400633
@@ 6 2 -107.904647977070354
@@ 6 3 -107.874124603192698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9799 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8196 %
||T1||/||T2|| : 9.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.981441 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025925 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046022 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021066 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.025371 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.020867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6788 %
Double Excitation Contribution (+/-): 0.1830 % / 1.1382 %
||T1||/||T2|| : 8.6424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.916545 |
| 5 2 | 1 1 | 10 | | -0.333229 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.040634 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039780 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.028869 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.024753 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.025422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4499 %
Double Excitation Contribution (+/-): 0.2186 % / 1.3316 %
||T1||/||T2|| : 7.9693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.333413 |
| 5 2 | 1 1 | 10 | | 0.929575 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029287 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.031194 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.031531 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.028257 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.026699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024901
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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 0.5181354408 14.0991825532
2 1.0074631498 27.4144668475
3 1.0290733656 28.0025107303
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.372270128272547
@@ 7 2 -107.882942419268289
@@ 7 3 -107.861332203551612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0821 %
Double Excitation Contribution : 4.9179 %
||T1||/||T2|| : 4.3970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.964726 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.131130 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.083806 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.046492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5562 %
Double Excitation Contribution : 5.4438 %
||T1||/||T2|| : 4.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.965574 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.084288 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.089325 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054130 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.070601 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0759 %
Double Excitation Contribution : 4.9241 %
||T1||/||T2|| : 4.3941
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 | 11 | | 0.968496 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.051894 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051090 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.063240 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.045438 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.052659 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.082288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195014
Printed all double excitations greater than 0.044381
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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 0.4568589177 12.4317635393
2 0.9857575920 26.8238285747
3 1.0162809659 27.6544118287
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.433546651400633
@@ 7 2 -107.904647977070354
@@ 7 3 -107.874124603192698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9799 %
Double Excitation Contribution (+/-): 0.2005 % / 0.8196 %
||T1||/||T2|| : 9.8506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.981441 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025925 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.025371 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046022 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.021066 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.020867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6788 %
Double Excitation Contribution (+/-): 0.1830 % / 1.1382 %
||T1||/||T2|| : 8.6424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.916545 |
| 5 3 | 1 1 | 11 | | -0.333229 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.040634 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039780 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.025422 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.028869 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.024753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4499 %
Double Excitation Contribution (+/-): 0.2186 % / 1.3316 %
||T1||/||T2|| : 7.9693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.333413 |
| 5 3 | 1 1 | 11 | | 0.929575 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029287 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.031194 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.031531 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.028257 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.026699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024901
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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 0.6276244042 17.0785288022
2 0.6368496330 17.3295600476
3 1.2396310637 33.7320771530
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.262781164903558
@@ 8 2 -108.253555936099872
@@ 8 3 -107.650774505400946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0531 %
Double Excitation Contribution : 1.9469 %
||T1||/||T2|| : 7.0967
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 | 7 | | -0.691560 |
| 7 2 | 1 1 | 4 | | 0.691560 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006438 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006438 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006533 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.007032 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006533 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.007032 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012796 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009647 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008689 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.012109 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018636 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013220 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011989 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008432 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009439 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010008 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008432 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012796 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009647 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018636 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008689 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.012109 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013220 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009439 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010008 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011989 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007905 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009196 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007905 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009196 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021623 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021623 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005906 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011567 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009361 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008278 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015414 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007760 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009533 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009217 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007548 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008525 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005906 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015414 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005771 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006005 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008817 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006109 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006066 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010613 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010613 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005868 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008817 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006066 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019938 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.005909 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019938 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.005909 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005868 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010983 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021623 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021623 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005906 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005906 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011567 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009361 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008278 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007760 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009533 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009217 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007548 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008525 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015414 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015414 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006005 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005868 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008817 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006109 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006066 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006066 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005771 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008817 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019938 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.005909 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010613 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010613 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005868 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019938 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.005909 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010983 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012796 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.012283 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010055 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013220 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007655 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017675 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015591 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009647 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006513 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013373 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015569 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012892 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010131 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.019100 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016582 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009601 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018119 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009647 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006513 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.012283 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010055 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.019100 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012796 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016582 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017675 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013373 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018119 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012892 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010131 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009601 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013220 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015569 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007655 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.005581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8955 %
Double Excitation Contribution : 3.1045 %
||T1||/||T2|| : 5.5867
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 | 7 | | 0.689212 |
| 7 2 | 1 1 | 4 | | 0.689213 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.035328 |
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067665 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.035328 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0568 %
Double Excitation Contribution : 99.9432 %
||T1||/||T2|| : 0.0238
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 | 7 | | -0.005221 |
| 6 3 | 2 1 | 8 | | -0.016005 |
| 7 2 | 1 1 | 4 | | 0.005221 |
| 7 2 | 2 1 | 5 | | 0.016005 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.675491 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.675490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.004766
Printed all double excitations greater than 0.199943
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
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 0.5879527232 15.9990074478
2 0.6199274354 16.8690836275
3 1.0617389224 28.8913857481
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.302452845921280
@@ 8 2 -108.270478133682190
@@ 8 3 -107.828666646703695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.0957 % / 0.4283 %
||T1||/||T2|| : 13.7778
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 | 7 | | 0.693238 |
| 7 2 | 1 1 | 4 | | 0.693237 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003370 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003370 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003393 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003662 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003393 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003662 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004324 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005563 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004638 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007280 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003887 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005641 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004836 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003887 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004324 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007097 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004638 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003450 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007280 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005563 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003700 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005641 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003320 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004836 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004149 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004778 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004149 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004778 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011114 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003012 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005981 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003068 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005946 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004596 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002983 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003452 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007756 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004480 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004802 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004528 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003736 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004426 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003255 |
| 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | 0.002948 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003018 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.002968 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003941 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003000 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005336 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003156 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003990 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004424 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002927 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003484 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006798 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003487 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003307 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.004977 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010033 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003865 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004974 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003825 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009680 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.002910 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003133 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003519 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005158 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003012 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005981 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003068 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011114 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003255 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005946 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004595 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002983 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003452 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004480 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004802 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004528 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003736 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004426 |
| 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | 0.002948 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007756 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004424 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.002968 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003941 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002927 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003018 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003519 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.004977 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010033 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003307 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003825 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009680 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.002910 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003865 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004974 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003000 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005336 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003484 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006798 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003156 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003990 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003487 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003133 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005158 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004526 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006617 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.006039 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004810 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006573 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003683 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003851 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.004452 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008464 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004956 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007932 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003202 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004806 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003214 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006301 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005207 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006438 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005300 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004382 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.010398 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006083 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004825 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008988 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003202 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004806 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003214 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004381 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007097 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.006039 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003450 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004810 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.010399 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004526 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006617 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006083 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.004453 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008464 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006301 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003700 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008988 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003320 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006438 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005300 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004825 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006573 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005207 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003683 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003851 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004956 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.002896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0850 %
Double Excitation Contribution (+/-): 0.1209 % / 0.7941 %
||T1||/||T2|| : 10.4061
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 | 7 | | 0.694830 |
| 7 2 | 1 1 | 4 | | -0.694830 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034616 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7558 %
Double Excitation Contribution (+/-): 0.4485 % / 97.7956 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.094900 |
| 8 1 | 1 3 | 3 | | -0.092090 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.681530 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.681531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.026502
Printed all double excitations greater than 0.198236
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -108.8904055691030663
Iter. 1: Coupled cluster CC3 energy : -108.8968359430330963
Iter. 2: Coupled cluster CC3 energy : -108.8968875669488057
Iter. 3: Coupled cluster CC3 energy : -108.8970286628381388
Iter. 4: Coupled cluster CC3 energy : -108.8970293944667702
Iter. 5: Coupled cluster CC3 energy : -108.8970298700667030
Iter. 6: Coupled cluster CC3 energy : -108.8970300518060270
Iter. 7: Coupled cluster CC3 energy : -108.8970301005141152
Iter. 8: Coupled cluster CC3 energy : -108.8970301190184244
Iter. 9: Coupled cluster CC3 energy : -108.8970301196443984
CC3 energy converged to within 0.10D-07 is -108.897030119644
Final 2-norm of the CC vector function: 5.99546089D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8904055691
Total CC3 energy: -108.8970301196
+--------------------------------------------+
! 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: 1995
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= 1.079502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9261474074 25.2017529377
2 0.9789067266 26.6374070440
3 1.0107172295 27.5030148607
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.970882712250031
@@ 1 2 -107.918123393016927
@@ 1 3 -107.886312890101010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5328 %
Double Excitation Contribution : 7.4672 %
||T1||/||T2|| : 3.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.360681 |
| 5 5 | 1 2 | 26 | | 0.849525 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055357 |
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.062635 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.062635 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.084362 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.084362 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.056975 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.056975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192388
Printed all double excitations greater than 0.054652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8891 %
Double Excitation Contribution : 12.1109 %
||T1||/||T2|| : 2.6939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.862443 |
| 5 5 | 1 2 | 26 | | -0.327470 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.092824 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.092824 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075661 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075661 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101777 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101777 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.122193 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.122193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.187498
Printed all double excitations greater than 0.069601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7736 %
Double Excitation Contribution : 78.2264 %
||T1||/||T2|| : 0.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.287442 |
| 1 1 | 2 3 | 12 | | 0.122301 |
| 5 5 | 1 2 | 26 | | -0.340598 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.308782 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.308784 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.504283 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.504285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.093324
Printed all double excitations greater than 0.176891
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= 1.010717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926194 25.203028
2 0.979034 26.640869
3 1.012024 27.538582
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= 1.012024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926194 25.203025
2 0.979033 26.640847
3 1.012002 27.537968
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.885028400843353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6066 %
Double Excitation Contribution : 7.3934 %
||T1||/||T2|| : 3.5392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.361174 |
| 5 5 | 1 2 | 26 | | 0.849721 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055293 |
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.061816 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.061816 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.084008 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.084008 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.055858 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.055858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3195 %
Double Excitation Contribution : 11.6805 %
||T1||/||T2|| : 2.7498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.863590 |
| 5 5 | 1 2 | 26 | | -0.331422 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.089533 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.089533 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075640 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075641 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101700 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101700 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.116701 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.116701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.187957
Printed all double excitations greater than 0.068354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8327 %
Double Excitation Contribution : 79.1673 %
||T1||/||T2|| : 0.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.276614 |
| 1 1 | 2 3 | 12 | | 0.125530 |
| 5 5 | 1 2 | 26 | | -0.334016 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.311844 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.311846 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.506819 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.506822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.091286
Printed all double excitations greater than 0.177952
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= 0.979033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926215 25.203593
2 0.979088 26.642344
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.917941962811085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6404 %
Double Excitation Contribution : 7.3596 %
||T1||/||T2|| : 3.5479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.361390 |
| 5 5 | 1 2 | 26 | | 0.849826 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055269 |
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.061437 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.061437 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.083856 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.083856 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.055338 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.055338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192500
Printed all double excitations greater than 0.054257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5082 %
Double Excitation Contribution : 11.4918 %
||T1||/||T2|| : 2.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.864065 |
| 5 5 | 1 2 | 26 | | -0.333184 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.088050 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.088050 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.075634 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.075634 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.101658 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.101658 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.114220 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.114221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067799
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926250 25.204537
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.970780405555644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6916 %
Double Excitation Contribution : 7.3084 %
||T1||/||T2|| : 3.5613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.361553 |
| 5 5 | 1 2 | 26 | | 0.850053 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.055226 |
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.060849 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | -0.060849 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.083627 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.083627 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.054548 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.054548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192553
Printed all double excitations greater than 0.054068
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
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= 1.014621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8401640213 22.8620259828
2 0.9581698165 26.0731270160
3 1.0131891677 27.5702797184
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.056866098352828
@@ 1 2 -107.938860303112889
@@ 1 3 -107.883840951991218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0743 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7813 %
||T1||/||T2|| : 10.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.501670 |
| 1 1 | 2 3 | 12 | | -0.261814 |
| 5 5 | 1 2 | 26 | | 0.809395 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026657 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026657 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026526 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2551 %
Double Excitation Contribution (+/-): 0.3829 % / 1.3620 %
||T1||/||T2|| : 7.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.808213 |
| 1 1 | 2 3 | 12 | | 0.391184 |
| 5 5 | 1 2 | 26 | | -0.339340 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027507 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027507 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030640 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030640 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045726 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9682 %
Double Excitation Contribution (+/-): 0.5511 % / 1.4807 %
||T1||/||T2|| : 6.9439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.269569 |
| 1 1 | 2 3 | 12 | | 0.580336 |
| 2 2 | 1 1 | 16 | | 0.446003 |
| 3 3 | 1 1 | 18 | | 0.446003 |
| 5 5 | 1 2 | 26 | | 0.406772 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029915 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039698 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029915 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039698 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037105 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028508
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= 1.013189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840164 22.862014
2 0.958167 26.073048
3 1.013186 27.570187
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.883844347852516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0743 %
Double Excitation Contribution (+/-): 0.1444 % / 0.7813 %
||T1||/||T2|| : 10.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.501665 |
| 1 1 | 2 3 | 12 | | -0.261812 |
| 5 5 | 1 2 | 26 | | 0.809398 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026657 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026657 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026527 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2551 %
Double Excitation Contribution (+/-): 0.3829 % / 1.3621 %
||T1||/||T2|| : 7.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.808225 |
| 1 1 | 2 3 | 12 | | 0.391162 |
| 5 5 | 1 2 | 26 | | -0.339350 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027507 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027507 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030641 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030641 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045726 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9683 %
Double Excitation Contribution (+/-): 0.5511 % / 1.4806 %
||T1||/||T2|| : 6.9440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.269541 |
| 1 1 | 2 3 | 12 | | 0.580355 |
| 2 2 | 1 1 | 16 | | 0.446010 |
| 3 3 | 1 1 | 18 | | 0.446010 |
| 5 5 | 1 2 | 26 | | 0.406749 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029914 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.039696 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029914 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.039696 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.037106 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.037106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197958
Printed all double excitations greater than 0.028508
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= 0.958167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840179 22.862440
2 0.958158 26.072796
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.938872454606113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0760 %
Double Excitation Contribution (+/-): 0.1441 % / 0.7799 %
||T1||/||T2|| : 10.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.501632 |
| 1 1 | 2 3 | 12 | | -0.261762 |
| 5 5 | 1 2 | 26 | | 0.809447 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026611 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026611 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026496 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2609 %
Double Excitation Contribution (+/-): 0.3814 % / 1.3577 %
||T1||/||T2|| : 7.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.808303 |
| 1 1 | 2 3 | 12 | | 0.391075 |
| 5 5 | 1 2 | 26 | | -0.339398 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027441 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027441 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.030542 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.030542 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.045631 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.045631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026375
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840219 22.863512
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.056811476178794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0805 %
Double Excitation Contribution (+/-): 0.1435 % / 0.7760 %
||T1||/||T2|| : 10.3808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.501573 |
| 1 1 | 2 3 | 12 | | -0.261701 |
| 5 5 | 1 2 | 26 | | 0.809538 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026490 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026490 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.026383 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.026383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019178
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.107996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6051517094 16.4670156688
2 0.9613099566 26.1585745748
3 1.1028386734 30.0097668624
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.291878410282422
@@ 2 2 -107.935720163010444
@@ 2 3 -107.794191446283833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3666 %
Double Excitation Contribution : 8.6334 %
||T1||/||T2|| : 3.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.946094 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188773 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119983 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.072041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7204 %
Double Excitation Contribution : 6.2796 %
||T1||/||T2|| : 3.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.963171 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.068165 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.054136 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.058103 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087312 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.093399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193619
Printed all double excitations greater than 0.050118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0017 %
Double Excitation Contribution : 5.9983 %
||T1||/||T2|| : 3.9587
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 | 7 | | 0.963730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.066533 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.057846 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.056578 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058400 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.092805 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.060546 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048983
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= 1.102839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605154 16.467069
2 0.961309 26.158544
3 1.102849 30.010050
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.794181041918236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3667 %
Double Excitation Contribution : 8.6333 %
||T1||/||T2|| : 3.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.946094 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.188772 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119982 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.072041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7204 %
Double Excitation Contribution : 6.2796 %
||T1||/||T2|| : 3.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.963171 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.068165 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.054136 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.058103 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.087312 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.093399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193619
Printed all double excitations greater than 0.050118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0016 %
Double Excitation Contribution : 5.9984 %
||T1||/||T2|| : 3.9587
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 | 7 | | 0.963730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.066533 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.057846 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.056578 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058400 |
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.092807 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.060546 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.086188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048983
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= 0.961309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605245 16.469566
2 0.961344 26.159490
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.935686515392703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4563 %
Double Excitation Contribution : 8.5437 %
||T1||/||T2|| : 3.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.946584 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.187494 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.119070 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.071529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7905 %
Double Excitation Contribution : 6.2095 %
||T1||/||T2|| : 3.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.963543 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.067936 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.053815 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.060999 |
| 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | -0.057658 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.086797 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.092844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193691
Printed all double excitations greater than 0.049838
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605469 16.475644
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605469 16.475642
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.291561413247067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6386 %
Double Excitation Contribution : 8.3614 %
||T1||/||T2|| : 3.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.947578 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.184876 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.117204 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.070478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191456
Printed all double excitations greater than 0.057832
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.078196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5048942855 13.7388723890
2 0.9347328305 25.4353741852
3 1.0640314195 28.9537677686
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.392135834112835
@@ 2 2 -107.962297289115256
@@ 2 3 -107.832998700104511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6007 %
Double Excitation Contribution (+/-): 0.2237 % / 1.1756 %
||T1||/||T2|| : 8.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979794 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032837 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031963 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.060124 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026659 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3608 %
Double Excitation Contribution (+/-): 0.2824 % / 1.3568 %
||T1||/||T2|| : 7.7463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.978626 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027102 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025701 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044635 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2547 %
Double Excitation Contribution (+/-): 20.3606 % / 73.3847 %
||T1||/||T2|| : 0.2583
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 | 7 | | -0.184683 |
| 1 2 | 2 1 | 8 | | 0.053865 |
| 2 1 | 1 3 | 5 | | 0.115578 |
| 6 5 | 2 2 | 17 | | 0.072640 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.554538 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.431774 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.592351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.050019
Printed all double excitations greater than 0.193644
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= 1.064031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504882 13.738545
2 0.934715 25.434876
3 1.064389 28.963492
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= 1.064389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504883 13.738554
2 0.934715 25.434889
3 1.064380 28.963257
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.832649992472227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6008 %
Double Excitation Contribution (+/-): 0.2237 % / 1.1755 %
||T1||/||T2|| : 8.3945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979795 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032839 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031962 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.060120 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026659 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3613 %
Double Excitation Contribution (+/-): 0.2823 % / 1.3564 %
||T1||/||T2|| : 7.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.978631 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027103 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025701 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044636 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4541 %
Double Excitation Contribution (+/-): 20.2859 % / 73.2600 %
||T1||/||T2|| : 0.2627
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 | 7 | | -0.190322 |
| 1 2 | 2 1 | 8 | | 0.052959 |
| 2 1 | 1 3 | 5 | | 0.115417 |
| 6 5 | 2 2 | 17 | | 0.072637 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553907 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.430964 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.591991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.050810
Printed all double excitations greater than 0.193438
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= 0.934715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504935 13.739984
2 0.934747 25.435760
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.962283119335453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6113 %
Double Excitation Contribution (+/-): 0.2221 % / 1.1667 %
||T1||/||T2|| : 8.4266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979861 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032662 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031757 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.059758 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026556 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3778 %
Double Excitation Contribution (+/-): 0.2797 % / 1.3426 %
||T1||/||T2|| : 7.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.978736 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.027027 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (-) 664 | -0.025602 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.044398 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.044568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025473
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505070 13.743665
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505070 13.743667
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.391959622741084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution (+/-): 0.2182 % / 1.1435 %
||T1||/||T2|| : 8.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980033 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032208 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.031266 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.058785 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026341 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.027005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
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= 1.107996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6051517094 16.4670156688
2 0.9613099566 26.1585745748
3 1.1028386734 30.0097668624
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.291878410282408
@@ 3 2 -107.935720163010416
@@ 3 3 -107.794191446283833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3666 %
Double Excitation Contribution : 8.6334 %
||T1||/||T2|| : 3.2531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.946094 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119983 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188773 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.072041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7204 %
Double Excitation Contribution : 6.2796 %
||T1||/||T2|| : 3.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.963171 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.068165 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.054136 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.058103 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.093399 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193619
Printed all double excitations greater than 0.050118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0017 %
Double Excitation Contribution : 5.9983 %
||T1||/||T2|| : 3.9587
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 | 8 | | 0.963730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.066533 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.057846 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.056578 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058400 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.092805 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.060546 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048983
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= 1.102839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605154 16.467069
2 0.961309 26.158544
3 1.102849 30.010050
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.794181041918250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3667 %
Double Excitation Contribution : 8.6333 %
||T1||/||T2|| : 3.2532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.946094 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119982 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.188772 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.072041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191172
Printed all double excitations greater than 0.058765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7204 %
Double Excitation Contribution : 6.2796 %
||T1||/||T2|| : 3.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.963171 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.068165 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.054136 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.061689 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.058103 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.093399 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.087312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.193619
Printed all double excitations greater than 0.050118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0016 %
Double Excitation Contribution : 5.9984 %
||T1||/||T2|| : 3.9587
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 | 8 | | 0.963730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.066533 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.057846 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.056578 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058400 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.092807 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.060546 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.086188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048983
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= 0.961309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605245 16.469566
2 0.961344 26.159490
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.935686515392689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4563 %
Double Excitation Contribution : 8.5437 %
||T1||/||T2|| : 3.2718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.946584 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.119070 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.187494 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.071529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.191266
Printed all double excitations greater than 0.058459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7905 %
Double Excitation Contribution : 6.2095 %
||T1||/||T2|| : 3.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.963543 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.067936 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.053815 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.060999 |
| 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | -0.057658 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.092844 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.086797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193691
Printed all double excitations greater than 0.049838
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605469 16.475644
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605469 16.475642
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.291561413247067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6386 %
Double Excitation Contribution : 8.3614 %
||T1||/||T2|| : 3.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.947578 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.117204 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.184876 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.070478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191456
Printed all double excitations greater than 0.057832
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
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= 1.078196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5048942855 13.7388723890
2 0.9347328305 25.4353741852
3 1.0640314195 28.9537677686
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.392135834112835
@@ 3 2 -107.962297289115241
@@ 3 3 -107.832998700104511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6007 %
Double Excitation Contribution (+/-): 0.2237 % / 1.1756 %
||T1||/||T2|| : 8.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979794 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.060124 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032837 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026659 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031963 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3608 %
Double Excitation Contribution (+/-): 0.2824 % / 1.3568 %
||T1||/||T2|| : 7.7463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.978626 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027102 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025701 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044809 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2547 %
Double Excitation Contribution (+/-): 20.3606 % / 73.3847 %
||T1||/||T2|| : 0.2583
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 | 8 | | -0.184683 |
| 1 3 | 2 1 | 9 | | 0.053865 |
| 3 1 | 1 3 | 5 | | 0.115578 |
| 7 5 | 2 2 | 17 | | 0.072640 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.554538 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.431774 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.592351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.050019
Printed all double excitations greater than 0.193644
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= 1.064031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504882 13.738545
2 0.934715 25.434876
3 1.064389 28.963492
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= 1.064389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504883 13.738554
2 0.934715 25.434889
3 1.064380 28.963257
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.832649992472227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6008 %
Double Excitation Contribution (+/-): 0.2237 % / 1.1755 %
||T1||/||T2|| : 8.3945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979795 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.060120 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032839 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026659 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031962 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3613 %
Double Excitation Contribution (+/-): 0.2823 % / 1.3564 %
||T1||/||T2|| : 7.7476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.978631 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027103 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025701 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044811 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4541 %
Double Excitation Contribution (+/-): 20.2859 % / 73.2600 %
||T1||/||T2|| : 0.2627
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 | 8 | | -0.190322 |
| 1 3 | 2 1 | 9 | | 0.052959 |
| 3 1 | 1 3 | 5 | | 0.115417 |
| 7 5 | 2 2 | 17 | | 0.072637 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553907 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.430964 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.591991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.050810
Printed all double excitations greater than 0.193438
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= 0.934715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504935 13.739984
2 0.934747 25.435760
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.962283119335439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6113 %
Double Excitation Contribution (+/-): 0.2221 % / 1.1667 %
||T1||/||T2|| : 8.4266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979861 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.059758 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032662 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026556 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031757 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3778 %
Double Excitation Contribution (+/-): 0.2797 % / 1.3426 %
||T1||/||T2|| : 7.7874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.978736 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.027027 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (-) 628 | -0.025602 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.044568 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.044398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025473
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505070 13.743665
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505070 13.743667
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.391959622741084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6383 %
Double Excitation Contribution (+/-): 0.2182 % / 1.1435 %
||T1||/||T2|| : 8.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.058785 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032208 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026341 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.031266 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.027005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023338
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
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= 1.089545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9734790237 26.4897117333
2 1.0831029005 29.4727291644
3 1.0861484273 29.5556021636
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.923551095980443
@@ 4 2 -107.813927219145341
@@ 4 3 -107.810881692370742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3427 %
Double Excitation Contribution : 99.6573 %
||T1||/||T2|| : 0.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.050100 |
| 8 5 | 1 2 | 9 | | 0.029896 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.011708
Printed all double excitations greater than 0.199657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3895 %
Double Excitation Contribution : 4.6105 %
||T1||/||T2|| : 4.5486
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 | 6 | | 0.690565 |
| 3 2 | 1 1 | 4 | | 0.690565 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4995 %
Double Excitation Contribution : 4.5005 %
||T1||/||T2|| : 4.6065
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 | 6 | | -0.690990 |
| 3 2 | 1 1 | 4 | | 0.690990 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.042839 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.042839 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043466 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042429
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= 1.086148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.973557 26.491841
2 1.083107 29.472847
3 1.086153 29.555728
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.810877083731313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3427 %
Double Excitation Contribution : 99.6573 %
||T1||/||T2|| : 0.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.050100 |
| 8 5 | 1 2 | 9 | | 0.029896 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.011708
Printed all double excitations greater than 0.199657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3895 %
Double Excitation Contribution : 4.6105 %
||T1||/||T2|| : 4.5486
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 | 6 | | 0.690565 |
| 3 2 | 1 1 | 4 | | 0.690565 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4995 %
Double Excitation Contribution : 4.5005 %
||T1||/||T2|| : 4.6065
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 | 6 | | -0.690990 |
| 3 2 | 1 1 | 4 | | 0.690990 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.042839 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.042839 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043466 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042429
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= 1.083107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.973627 26.493744
2 1.083111 29.472953
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.813919009995601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3427 %
Double Excitation Contribution : 99.6573 %
||T1||/||T2|| : 0.0586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.050100 |
| 8 5 | 1 2 | 9 | | 0.029896 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.529863 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.814691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.011708
Printed all double excitations greater than 0.199657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3895 %
Double Excitation Contribution : 4.6105 %
||T1||/||T2|| : 4.5486
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 | 6 | | 0.690565 |
| 3 2 | 1 1 | 4 | | 0.690565 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.048932 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.048932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042944
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.973627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976064 26.560061
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.976064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976012 26.558637
Converged root to diff. 0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.921018145693992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3458 %
Double Excitation Contribution : 99.6542 %
||T1||/||T2|| : 0.0589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.050283 |
| 8 5 | 1 2 | 9 | | 0.030087 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.531794 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.813319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.011761
Printed all double excitations greater than 0.199654
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
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= 1.089884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9423381442 25.6423252965
2 1.0608940832 28.8683965031
3 1.0864923987 29.5649621015
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.954691975481680
@@ 4 2 -107.836136036477768
@@ 4 3 -107.810537720972363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution (+/-): 0.6086 % / 99.3836 %
||T1||/||T2|| : 0.0088
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 | 6 | | 0.006243 |
| 3 2 | 1 1 | 4 | | -0.006243 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523267 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.001766
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8313 %
Double Excitation Contribution (+/-): 0.1487 % / 1.0200 %
||T1||/||T2|| : 9.1960
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 | 6 | | 0.702910 |
| 3 2 | 1 1 | 4 | | 0.702910 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022916 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6208 %
Double Excitation Contribution (+/-): 0.1678 % / 1.2114 %
||T1||/||T2|| : 8.4561
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 | 6 | | -0.702193 |
| 3 2 | 1 1 | 4 | | 0.702193 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.026509 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.026509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
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= 1.086492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942419 25.644528
2 1.060896 28.868461
3 1.086495 29.565025
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.810535408810722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution (+/-): 0.6086 % / 99.3836 %
||T1||/||T2|| : 0.0088
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 | 6 | | 0.006245 |
| 3 2 | 1 1 | 4 | | -0.006245 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523267 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.001766
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8313 %
Double Excitation Contribution (+/-): 0.1487 % / 1.0200 %
||T1||/||T2|| : 9.1960
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 | 6 | | 0.702910 |
| 3 2 | 1 1 | 4 | | 0.702910 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022916 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6208 %
Double Excitation Contribution (+/-): 0.1678 % / 1.2114 %
||T1||/||T2|| : 8.4561
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 | 6 | | -0.702193 |
| 3 2 | 1 1 | 4 | | 0.702193 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.026509 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.026509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
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= 1.060896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943024 25.660998
2 1.060931 28.869399
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.836099187896252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution (+/-): 0.6088 % / 99.3834 %
||T1||/||T2|| : 0.0088
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 | 6 | | 0.006246 |
| 3 2 | 1 1 | 4 | | -0.006246 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.523774 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.815027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.001767
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8324 %
Double Excitation Contribution (+/-): 0.1485 % / 1.0191 %
||T1||/||T2|| : 9.2004
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 | 6 | | 0.702914 |
| 3 2 | 1 1 | 4 | | 0.702914 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022907 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.022907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021611
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.945690 25.733539
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.945632 25.731955
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.951398137505635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0078 %
Double Excitation Contribution (+/-): 0.6095 % / 99.3827 %
||T1||/||T2|| : 0.0088
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 | 6 | | 0.006237 |
| 3 2 | 1 1 | 4 | | -0.006237 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.525697 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.813703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.001764
Printed all double excitations greater than 0.199992
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
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= 0.878639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6330000840 17.2248084900
2 0.8060107308 21.9326676718
3 0.8763885324 23.8477450734
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.264030035669663
@@ 5 2 -108.091019388893145
@@ 5 3 -108.020641587206299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3927 %
Double Excitation Contribution : 3.6073 %
||T1||/||T2|| : 5.1693
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 | 19 | | -0.687549 |
| 7 3 | 1 1 | 22 | | 0.687549 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079688 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9754 %
Double Excitation Contribution : 4.0246 %
||T1||/||T2|| : 4.8834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.215331 |
| 5 1 | 1 3 | 13 | | -0.262363 |
| 6 2 | 1 1 | 19 | | 0.644320 |
| 7 3 | 1 1 | 22 | | 0.644320 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077356 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2449 %
Double Excitation Contribution : 5.7551 %
||T1||/||T2|| : 4.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.212493 |
| 5 1 | 1 3 | 13 | | 0.908932 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066430 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.062621 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073461 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087751 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.194160
Printed all double excitations greater than 0.047980
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= 0.876389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633005 17.224936
2 0.806017 21.932826
3 0.876389 23.847745
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.020641577805250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3927 %
Double Excitation Contribution : 3.6073 %
||T1||/||T2|| : 5.1693
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 | 19 | | -0.687549 |
| 7 3 | 1 1 | 22 | | 0.687549 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079688 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196360
Printed all double excitations greater than 0.037986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9754 %
Double Excitation Contribution : 4.0246 %
||T1||/||T2|| : 4.8834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.215330 |
| 5 1 | 1 3 | 13 | | -0.262390 |
| 6 2 | 1 1 | 19 | | 0.644315 |
| 7 3 | 1 1 | 22 | | 0.644315 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077356 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.077356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195934
Printed all double excitations greater than 0.040123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2449 %
Double Excitation Contribution : 5.7551 %
||T1||/||T2|| : 4.0467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.212494 |
| 5 1 | 1 3 | 13 | | 0.908923 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.066429 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.062621 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.073460 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.087751 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.087751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.194160
Printed all double excitations greater than 0.047979
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= 0.806017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633157 17.229068
2 0.806216 21.938245
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= 0.806216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633156 17.229057
2 0.806215 21.938232
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.090814911016039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4063 %
Double Excitation Contribution : 3.5937 %
||T1||/||T2|| : 5.1795
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 | 19 | | -0.687594 |
| 7 3 | 1 1 | 22 | | 0.687594 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.079357 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.079357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9910 %
Double Excitation Contribution : 4.0090 %
||T1||/||T2|| : 4.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | 0.215526 |
| 5 1 | 1 3 | 13 | | -0.263200 |
| 6 2 | 1 1 | 19 | | 0.644177 |
| 7 3 | 1 1 | 22 | | 0.644177 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.076990 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.076990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040045
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633501 17.238439
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633500 17.238423
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.263529720005835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4361 %
Double Excitation Contribution : 3.5639 %
||T1||/||T2|| : 5.2019
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 | 19 | | -0.687697 |
| 7 3 | 1 1 | 22 | | 0.687697 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.078631 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.078631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037756
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
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= 0.812220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5417446184 14.7416209562
2 0.5866134031 15.9625626941
3 0.8111402982 22.0722503019
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.355285501199916
@@ 5 2 -108.310416716558066
@@ 5 3 -108.085889821468200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4635 %
Double Excitation Contribution (+/-): 0.1311 % / 0.4054 %
||T1||/||T2|| : 13.6159
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 | 19 | | 0.688898 |
| 7 3 | 1 1 | 22 | | 0.688898 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003848 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003848 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004299 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005071 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008557 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012884 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010124 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004824 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004479 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007370 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004964 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003488 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004262 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005224 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008302 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003403 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002971 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004299 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005071 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008557 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003488 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004262 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005224 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008302 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008856 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003020 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005024 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010124 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004390 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002971 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003403 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009106 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012884 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004824 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004479 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007370 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004964 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004974 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004974 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003105 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011192 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003046 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011192 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003312 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003312 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006400 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004566 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003194 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004647 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004827 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004556 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003961 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004515 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007907 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002934 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007907 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002992 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003990 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003247 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003050 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003546 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006900 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003337 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005320 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010018 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003768 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004973 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004215 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010110 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003074 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010110 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003074 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003300 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007705 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005310 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011192 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003105 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011192 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003046 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003312 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006400 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004566 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003194 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007907 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004647 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004827 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004556 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003961 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004515 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003312 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007907 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002934 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003050 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002992 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003990 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005320 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010018 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003337 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004215 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003546 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006900 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010110 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003074 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003768 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004973 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003247 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007705 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010110 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003074 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003300 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005310 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004299 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004299 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005024 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008856 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004390 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009106 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.002930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.1047 % / 0.4588 %
||T1||/||T2|| : 13.2841
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 | 19 | | 0.693288 |
| 7 3 | 1 1 | 22 | | -0.693288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003391 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003391 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003387 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003387 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004672 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004417 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005312 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009545 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013022 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005762 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011705 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006942 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004983 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006661 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005336 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003811 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003953 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005107 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008140 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003026 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003318 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011543 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005366 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004672 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004417 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005312 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009545 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003811 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003953 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005107 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008140 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003896 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011543 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008017 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005762 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003330 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005366 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003026 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003318 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003744 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011705 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013022 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006942 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004983 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006661 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005336 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004126 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004732 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004126 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004732 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003192 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011411 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003106 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006156 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003294 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006260 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004777 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003103 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003494 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004205 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004751 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004959 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004638 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004028 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004458 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007924 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003056 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003906 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003023 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003113 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004505 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005387 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003595 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007051 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003504 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005578 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010840 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004049 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005193 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003865 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003548 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009880 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003116 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003111 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003979 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005224 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006156 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003192 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011411 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003106 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003294 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006260 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004777 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003103 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003494 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004205 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004751 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004959 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004638 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004028 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004458 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007924 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003113 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003111 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004505 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003056 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003906 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005387 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003979 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005578 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010840 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003504 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003865 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003595 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007051 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004049 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005193 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003023 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003548 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009880 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003116 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005224 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004599 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006842 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003216 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004992 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003248 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003544 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006734 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003409 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004599 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006842 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003216 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004992 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008017 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003248 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003896 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003409 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003330 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003744 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003544 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.003003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6517 %
Double Excitation Contribution (+/-): 0.2215 % / 1.1268 %
||T1||/||T2|| : 8.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.303018 |
| 5 1 | 1 3 | 13 | | 0.919120 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034814 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034814 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.027493 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.026120 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.027493 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.026120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
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= 0.811140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541745 14.741634
2 0.586614 15.962585
3 0.811139 22.072225
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 -108.085890755936546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4635 %
Double Excitation Contribution (+/-): 0.1311 % / 0.4054 %
||T1||/||T2|| : 13.6159
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 | 19 | | 0.688898 |
| 7 3 | 1 1 | 22 | | 0.688898 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003848 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003848 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003300 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003300 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004494 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004299 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005071 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008557 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012884 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010124 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004824 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004479 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007370 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004964 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003488 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004262 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005224 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008302 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003403 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002971 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004494 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004299 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005071 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008557 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003488 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004262 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005224 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008302 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008856 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003020 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.005024 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010124 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004390 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002971 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003403 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009106 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012884 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004824 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004479 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007370 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004964 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004974 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004974 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003105 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011192 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003046 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011192 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003312 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003312 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006400 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004566 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003194 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004647 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004827 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004556 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003961 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004515 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007907 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002934 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007907 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002992 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003990 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003247 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003050 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003546 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006900 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003337 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005320 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010018 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003768 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004973 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004215 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010110 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003074 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010110 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003074 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003300 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007705 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005310 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011192 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003105 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011192 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003046 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003312 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006400 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004566 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003194 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007907 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004647 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004827 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004556 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003961 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004515 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003312 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007907 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002934 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003050 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002992 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003990 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005320 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010018 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003337 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004215 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003546 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006900 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010110 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003074 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003768 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004973 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003247 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007705 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010110 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003074 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003300 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005310 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004299 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004299 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.005024 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008856 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004390 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009106 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.002930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4365 %
Double Excitation Contribution (+/-): 0.1047 % / 0.4588 %
||T1||/||T2|| : 13.2841
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 | 19 | | 0.693288 |
| 7 3 | 1 1 | 22 | | -0.693288 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003391 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003391 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003387 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003387 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004672 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004417 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005312 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009545 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013022 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005762 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011705 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006942 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004983 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006661 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005336 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003811 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003953 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005107 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008140 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003026 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003318 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011543 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005366 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004672 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004417 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005312 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009545 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003811 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003953 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005107 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008140 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003896 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011543 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008017 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005762 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003330 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005366 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003026 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003318 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003744 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011705 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.013022 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006942 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004983 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006661 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005336 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004126 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004732 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004126 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004732 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003192 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011411 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003106 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006156 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003294 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006260 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004777 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003103 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003494 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004205 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004751 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004959 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004638 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004028 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004458 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007924 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003056 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003906 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003023 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003564 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003113 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004505 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005387 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003595 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007051 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003504 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005578 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010840 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004049 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005193 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003865 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003548 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009880 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003116 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003111 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003979 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005224 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006156 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003192 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011411 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003106 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003294 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006260 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004777 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003103 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003494 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004205 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004751 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004959 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004638 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004028 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004458 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007924 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003113 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003111 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004505 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003056 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003906 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003564 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005387 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003979 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005578 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010840 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003504 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003865 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003595 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007051 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004049 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005193 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003023 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003548 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009880 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003116 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005224 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004599 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006842 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003216 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004992 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003248 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003544 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006734 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003409 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004599 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006842 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003216 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004992 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.008017 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003248 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003896 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003409 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003330 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003744 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003544 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.003003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6517 %
Double Excitation Contribution (+/-): 0.2215 % / 1.1268 %
||T1||/||T2|| : 8.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.303018 |
| 5 1 | 1 3 | 13 | | 0.919120 |
+-----------------------------------------------------------------------------+
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.034814 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.034814 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | 0.027493 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.026120 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | 0.027493 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.026120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198647
Printed all double excitations greater than 0.023224
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= 0.586614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541905 14.745985
2 0.586845 15.968861
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= 0.586845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541905 14.745982
2 0.586845 15.968857
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.310185405996762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4658 %
Double Excitation Contribution (+/-): 0.1306 % / 0.4037 %
||T1||/||T2|| : 13.6451
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 | 19 | | 0.688882 |
| 7 3 | 1 1 | 22 | | 0.688882 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003847 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003847 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003299 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003643 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003299 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003643 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004478 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004295 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005017 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008493 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012826 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010069 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004785 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004472 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007357 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004960 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003481 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004252 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005214 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008286 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003406 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002972 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004478 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004295 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005017 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008493 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003481 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004252 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005214 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008286 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008836 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003021 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004973 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010069 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004386 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002972 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003406 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009108 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012826 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004785 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004472 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007357 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004960 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004408 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004976 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004408 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004976 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003096 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011181 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003045 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011181 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003310 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003310 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006373 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004555 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003192 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004081 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004634 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004822 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004552 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003944 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004514 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007898 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002933 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007898 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002986 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003992 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003246 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003666 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003047 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003538 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006888 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003325 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005276 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009969 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003756 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004961 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004212 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010102 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003072 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010102 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003072 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003299 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007702 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005309 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011181 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003096 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011181 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003045 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003310 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006373 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004555 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003192 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004081 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007898 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004634 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004822 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004552 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003944 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004514 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003310 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007898 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002933 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003047 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002986 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003992 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003666 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005276 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009969 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003325 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004212 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003538 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006888 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010102 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003072 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003756 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004961 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003246 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007702 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010102 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003072 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003299 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005309 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004295 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004295 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004973 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008836 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004386 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009108 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.002924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4387 %
Double Excitation Contribution (+/-): 0.1041 % / 0.4572 %
||T1||/||T2|| : 13.3103
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 | 19 | | 0.693297 |
| 7 3 | 1 1 | 22 | | -0.693297 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003386 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003386 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003385 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003638 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003385 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.003638 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004653 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004411 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005271 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009496 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003198 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012970 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005714 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011711 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.006912 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004977 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006642 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005330 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003797 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.003938 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005095 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008125 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.003011 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003323 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.011515 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.005363 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003702 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004653 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.004411 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.005271 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.009496 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003797 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003938 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005095 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008125 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.003881 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.011515 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003702 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003198 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007971 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.005714 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.003332 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.005363 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | -0.003011 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003323 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003732 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011711 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.012970 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.006912 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.004977 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006642 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.005330 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004124 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004734 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004124 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004734 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003182 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011397 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003104 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.006147 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003293 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006242 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004769 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003096 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003491 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004204 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004742 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004950 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004633 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004012 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004457 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007916 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003052 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003907 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003021 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003563 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003109 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.004499 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.005384 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003589 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.007043 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003494 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005541 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.010804 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.004034 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.005186 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003861 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003545 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009871 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003117 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003112 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003978 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005223 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.006147 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003182 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011397 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003104 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.003293 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.006242 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.004769 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | 0.003096 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003491 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004204 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004742 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004950 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004633 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.004012 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004457 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007916 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003109 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003112 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.004499 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | -0.003052 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.003907 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003563 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.005384 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003978 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.005541 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010804 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003494 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003861 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.003589 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.007043 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.004034 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.005186 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003021 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003545 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009871 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003117 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005223 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004595 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006833 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003215 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004985 |
| 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003242 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003541 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006728 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | 0.003404 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004595 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006833 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003215 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004985 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007971 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003242 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.003881 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | -0.003404 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003332 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003732 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003541 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.541905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541939 14.746906
Converged root to diff. -0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.355091268492217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4662 %
Double Excitation Contribution (+/-): 0.1304 % / 0.4034 %
||T1||/||T2|| : 13.6502
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 | 19 | | 0.688883 |
| 7 3 | 1 1 | 22 | | 0.688883 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003847 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003847 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003298 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003641 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003298 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003641 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004472 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004292 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005014 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008487 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003008 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012820 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010064 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004781 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004471 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007355 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004959 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003478 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004250 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005212 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008281 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003406 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002972 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004472 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004292 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005014 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008487 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003478 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004250 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005212 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008281 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.008829 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003021 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | 0.003008 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004968 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010064 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004385 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002972 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003406 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009107 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012820 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004781 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004471 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007355 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004959 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004407 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004976 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004407 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004976 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003093 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011177 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003044 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011177 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003311 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003311 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006370 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004553 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003190 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004081 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004632 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004817 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004550 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003941 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004513 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007897 |
| 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.002933 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007897 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002986 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003991 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003244 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003665 |
| 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | -0.003046 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003537 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006887 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003324 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005273 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009965 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003754 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004960 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004209 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010101 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003072 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010101 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003072 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003298 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007698 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005308 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011177 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003093 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011177 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003044 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003311 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006370 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004553 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003190 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004081 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007897 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004632 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004817 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004550 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003941 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004513 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003311 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007897 |
| 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.002933 |
| 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003046 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002986 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003991 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003665 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005273 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009965 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003324 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004209 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003537 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006887 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010101 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003072 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003754 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004960 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003244 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007698 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010101 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003072 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003298 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005308 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004292 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004292 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.004968 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.008829 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004385 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009107 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.002923
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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= 1.029073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5179536553 14.0942359162
2 1.0072930142 27.4098372211
3 1.0247258035 27.8842075493
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.379076464387083
@@ 6 2 -107.889737105457485
@@ 6 3 -107.872304316129743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1144 %
Double Excitation Contribution : 5.8856 %
||T1||/||T2|| : 3.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.959701 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147437 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095537 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194025
Printed all double excitations greater than 0.048521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2218 %
Double Excitation Contribution : 6.7782 %
||T1||/||T2|| : 3.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.954708 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096135 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102856 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.056036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9469 %
Double Excitation Contribution : 6.0531 %
||T1||/||T2|| : 3.9396
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 | 10 | | 0.960542 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060394 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.050696 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.060126 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069388 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.057885 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050524 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089674 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.053103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049206
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= 1.024726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517953 14.094221
2 1.007293 27.409833
3 1.024731 27.884352
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.872299002905777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1144 %
Double Excitation Contribution : 5.8856 %
||T1||/||T2|| : 3.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.959701 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147437 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095537 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194025
Printed all double excitations greater than 0.048521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2219 %
Double Excitation Contribution : 6.7781 %
||T1||/||T2|| : 3.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.954716 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096135 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102856 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.056037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9469 %
Double Excitation Contribution : 6.0531 %
||T1||/||T2|| : 3.9396
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 | 10 | | 0.960548 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060396 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | -0.050695 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.060128 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.069389 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.057884 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050524 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.089675 |
| 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.053104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049206
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= 1.007293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517959 14.094381
2 1.007301 27.410053
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.889729161483089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1204 %
Double Excitation Contribution : 5.8796 %
||T1||/||T2|| : 4.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.959734 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.147347 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.095468 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.052615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194031
Printed all double excitations greater than 0.048496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2309 %
Double Excitation Contribution : 6.7691 %
||T1||/||T2|| : 3.7112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.954769 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.096047 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.102761 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058336 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081329 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.055994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193112
Printed all double excitations greater than 0.052035
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518068 14.097352
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518068 14.097352
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.378961960761416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2550 %
Double Excitation Contribution : 5.7450 %
||T1||/||T2|| : 4.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.960449 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.145115 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.093839 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.051841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194170
Printed all double excitations greater than 0.047937
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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= 1.016281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564374352 12.4202944172
2 0.9852871544 26.8110273153
3 1.0127589991 27.5585742366
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.440592684437462
@@ 6 2 -107.911742965253524
@@ 6 3 -107.884271120544668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8102 %
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
||T1||/||T2|| : 9.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.980460 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028634 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052250 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029017 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4171 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
||T1||/||T2|| : 7.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.899659 |
| 5 2 | 1 1 | 10 | | -0.369973 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025286 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045467 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044641 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031924 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025890 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9349 %
Double Excitation Contribution (+/-): 0.2721 % / 1.7930 %
||T1||/||T2|| : 6.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.368892 |
| 5 2 | 1 1 | 10 | | 0.913655 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.046077 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037956 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034177 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.030843 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028741
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= 1.012759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456435 12.420233
2 0.985284 26.810955
3 1.012764 27.558706
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 -107.884266294364522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8102 %
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
||T1||/||T2|| : 9.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.980460 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028634 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052250 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.029017 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4171 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
||T1||/||T2|| : 7.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.899667 |
| 5 2 | 1 1 | 10 | | -0.369954 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025287 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045466 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044639 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031924 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025890 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9352 %
Double Excitation Contribution (+/-): 0.2721 % / 1.7927 %
||T1||/||T2|| : 6.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.368898 |
| 5 2 | 1 1 | 10 | | 0.913654 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.046076 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037956 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034177 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.030839 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028739
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= 0.985284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456447 12.420558
2 0.985297 26.811302
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.911732853475200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8115 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9568 %
||T1||/||T2|| : 9.1182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.980469 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028611 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052209 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022532 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028988 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4191 %
Double Excitation Contribution (+/-): 0.2175 % / 1.3634 %
||T1||/||T2|| : 7.8903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.899695 |
| 5 2 | 1 1 | 10 | | -0.369942 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025260 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.045425 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044599 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.031905 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.025877 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.028552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456650 12.426090
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456651 12.426093
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 -108.440379603386020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.2273 % / 0.9372 %
||T1||/||T2|| : 9.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.980618 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028201 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051354 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022330 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028475 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021582
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
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= 1.029073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5179536553 14.0942359162
2 1.0072930142 27.4098372211
3 1.0247258035 27.8842075493
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.379076464387069
@@ 7 2 -107.889737105457471
@@ 7 3 -107.872304316129743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1144 %
Double Excitation Contribution : 5.8856 %
||T1||/||T2|| : 3.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.959701 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147437 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095537 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194025
Printed all double excitations greater than 0.048521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2218 %
Double Excitation Contribution : 6.7782 %
||T1||/||T2|| : 3.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.954708 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096135 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102856 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.056036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9469 %
Double Excitation Contribution : 6.0531 %
||T1||/||T2|| : 3.9396
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 | 11 | | 0.960542 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060394 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.050696 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.060126 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069388 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050524 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.057885 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089674 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.053103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049206
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= 1.024726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517953 14.094221
2 1.007293 27.409833
3 1.024731 27.884352
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.872299002905791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1144 %
Double Excitation Contribution : 5.8856 %
||T1||/||T2|| : 3.9988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.959701 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147437 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095537 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194025
Printed all double excitations greater than 0.048521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2219 %
Double Excitation Contribution : 6.7781 %
||T1||/||T2|| : 3.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.954716 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096135 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102856 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058370 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081404 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.056037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.193103
Printed all double excitations greater than 0.052070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9469 %
Double Excitation Contribution : 6.0531 %
||T1||/||T2|| : 3.9396
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 | 11 | | 0.960548 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.060396 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | -0.050695 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.060128 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.069389 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050524 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.057884 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.089675 |
| 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.053104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049206
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= 1.007293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517959 14.094381
2 1.007301 27.410053
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.889729161483075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1204 %
Double Excitation Contribution : 5.8796 %
||T1||/||T2|| : 4.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.959734 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.147347 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.095468 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.052615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194031
Printed all double excitations greater than 0.048496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2309 %
Double Excitation Contribution : 6.7691 %
||T1||/||T2|| : 3.7112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.954769 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.096047 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.102761 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058336 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.081329 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.055994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.193112
Printed all double excitations greater than 0.052035
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518068 14.097352
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518068 14.097352
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.378961960761416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2550 %
Double Excitation Contribution : 5.7450 %
||T1||/||T2|| : 4.0505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.960449 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.145115 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.093839 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.051841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194170
Printed all double excitations greater than 0.047937
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
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= 1.016281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4564374352 12.4202944172
2 0.9852871544 26.8110273153
3 1.0127589991 27.5585742366
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.440592684437462
@@ 7 2 -107.911742965253509
@@ 7 3 -107.884271120544668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8102 %
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
||T1||/||T2|| : 9.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.980460 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028634 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029017 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052250 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4171 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
||T1||/||T2|| : 7.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.899659 |
| 5 3 | 1 1 | 11 | | -0.369973 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025286 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045467 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044641 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028568 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031924 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9349 %
Double Excitation Contribution (+/-): 0.2721 % / 1.7930 %
||T1||/||T2|| : 6.8865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.368892 |
| 5 3 | 1 1 | 11 | | 0.913655 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.046077 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037956 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034177 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.030843 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028741
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= 1.012759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456435 12.420233
2 0.985284 26.810955
3 1.012764 27.558706
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 -107.884266294364522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8102 %
Double Excitation Contribution (+/-): 0.2320 % / 0.9578 %
||T1||/||T2|| : 9.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.980460 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028634 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.029017 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052250 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022545 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4171 %
Double Excitation Contribution (+/-): 0.2179 % / 1.3651 %
||T1||/||T2|| : 7.8851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.899667 |
| 5 3 | 1 1 | 11 | | -0.369954 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025287 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045466 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044639 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028567 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031924 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9352 %
Double Excitation Contribution (+/-): 0.2721 % / 1.7927 %
||T1||/||T2|| : 6.8870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.368898 |
| 5 3 | 1 1 | 11 | | 0.913654 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.046076 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037956 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034177 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.030839 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197924
Printed all double excitations greater than 0.028739
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= 0.985284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456447 12.420558
2 0.985297 26.811302
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.911732853475186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8115 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9568 %
||T1||/||T2|| : 9.1182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.980469 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028611 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028988 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052209 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022532 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4191 %
Double Excitation Contribution (+/-): 0.2175 % / 1.3634 %
||T1||/||T2|| : 7.8903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.899695 |
| 5 3 | 1 1 | 11 | | -0.369942 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025260 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.045425 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044599 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.028552 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.031905 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.025877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456650 12.426090
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456651 12.426093
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 -108.440379603386020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8355 %
Double Excitation Contribution (+/-): 0.2273 % / 0.9372 %
||T1||/||T2|| : 9.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.980618 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028201 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028475 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051354 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022330 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021582
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
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= 1.239631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6246187293 16.9967402286
2 0.6320877090 17.1999815052
3 1.1471300239 31.2149958196
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.272411390312030
@@ 8 2 -108.264942410598593
@@ 8 3 -107.749900095726304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9206 %
Double Excitation Contribution : 2.0794 %
||T1||/||T2|| : 6.8622
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 | 7 | | -0.691254 |
| 7 2 | 1 1 | 4 | | 0.691254 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006508 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006508 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006504 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006960 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006504 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006960 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013248 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010032 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008140 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011954 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018785 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013531 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.012005 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008307 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009355 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010006 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008307 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013248 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010032 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018785 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008140 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011954 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013531 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009355 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010006 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.012005 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007810 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009064 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007810 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009064 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022198 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022198 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005950 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012399 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009808 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008389 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015791 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008372 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009885 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009431 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008261 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008630 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005950 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015791 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005879 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006637 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008939 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006305 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006091 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010669 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010669 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005846 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008939 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006091 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020310 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006015 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020310 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006015 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005846 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011074 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022198 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022198 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005950 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005950 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012399 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009808 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008389 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008372 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009885 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009431 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008261 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008630 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015791 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015791 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006637 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005846 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008939 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006305 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006091 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006091 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005879 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008939 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020310 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006015 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010669 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010669 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005846 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020310 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006015 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011074 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013248 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.015038 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009478 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013531 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007875 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020400 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016047 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010032 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006500 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.015154 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015963 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013361 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010230 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.022003 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016309 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009988 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018613 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010032 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006500 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.015038 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009478 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.022003 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013248 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016309 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020400 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.015154 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018613 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013361 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010230 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009988 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013531 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015963 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007875 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.005768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3106 %
Double Excitation Contribution : 3.6894 %
||T1||/||T2|| : 5.1093
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 | 7 | | 0.687264 |
| 7 2 | 1 1 | 4 | | 0.687264 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081715 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0114 %
Double Excitation Contribution : 99.9886 %
||T1||/||T2|| : 0.0107
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 | 7 | | -0.007104 |
| 6 3 | 2 1 | 8 | | -0.002544 |
| 7 2 | 1 1 | 4 | | 0.007104 |
| 7 2 | 2 1 | 5 | | 0.002544 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.677532 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.677532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.002134
Printed all double excitations greater than 0.199989
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= 1.147130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624777 17.001049
2 0.632346 17.207016
3 1.149564 31.281239
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= 1.149564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.624773 17.000950
2 0.632340 17.206848
3 1.149503 31.279563
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.747527304540739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9241 %
Double Excitation Contribution : 2.0759 %
||T1||/||T2|| : 6.8682
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 | 7 | | -0.691268 |
| 7 2 | 1 1 | 4 | | 0.691268 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006503 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006503 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006502 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006960 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006502 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006960 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013238 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010026 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008144 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011961 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018785 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013525 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011998 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008309 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009351 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010007 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008309 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013238 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010026 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018785 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008144 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011961 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013525 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009351 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010007 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011998 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007809 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009067 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007809 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009067 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022185 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022185 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005950 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012376 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009799 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008389 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015783 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008355 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009876 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009426 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008243 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008627 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005950 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015783 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005877 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006621 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008934 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006300 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010667 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010667 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008934 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020302 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006013 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020302 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006013 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011073 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022185 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022185 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005950 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005950 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012376 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009799 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008389 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008355 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009876 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009426 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008243 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008627 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015783 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015783 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006621 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008934 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006300 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005877 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008934 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020302 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006013 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010667 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010667 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020302 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006013 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011073 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013238 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014981 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009492 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013525 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007859 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020338 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016030 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010026 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.015111 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015939 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013340 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010224 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021941 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016317 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009981 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018587 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010026 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014981 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009492 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021941 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013238 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016317 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020338 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.015111 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018587 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013340 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010224 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009981 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013525 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015939 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007859 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.005763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3342 %
Double Excitation Contribution : 3.6658 %
||T1||/||T2|| : 5.1263
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 | 7 | | 0.687345 |
| 7 2 | 1 1 | 4 | | 0.687345 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081133 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0113 %
Double Excitation Contribution : 99.9887 %
||T1||/||T2|| : 0.0106
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 | 7 | | -0.006972 |
| 6 3 | 2 1 | 8 | | -0.002803 |
| 7 2 | 1 1 | 4 | | 0.006972 |
| 7 2 | 2 1 | 5 | | 0.002803 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.677442 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.677442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.002126
Printed all double excitations greater than 0.199989
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= 0.632340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625522 17.021314
2 0.633503 17.238483
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= 0.633503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625520 17.021278
2 0.633501 17.238427
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.263529576518906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9412 %
Double Excitation Contribution : 2.0588 %
||T1||/||T2|| : 6.8973
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 | 7 | | -0.691311 |
| 7 2 | 1 1 | 4 | | 0.691311 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006479 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006479 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006495 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006966 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006495 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006966 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013200 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009984 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008170 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011994 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018787 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013493 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011978 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008323 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009341 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010010 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008323 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013200 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009984 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018787 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008170 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011994 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013493 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009341 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010010 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011978 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007805 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009081 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007805 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009081 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022137 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022137 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005948 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012262 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009750 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008377 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015743 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008273 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009847 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009409 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008154 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008623 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005948 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015743 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005866 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006519 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008917 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006273 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010660 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010660 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008917 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020266 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006005 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020266 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006005 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011068 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022137 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022137 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005948 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005948 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012262 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009750 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008377 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008273 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009847 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009409 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008154 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008623 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015743 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015743 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006519 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008917 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006273 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005866 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008917 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020266 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006005 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010660 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010660 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020266 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006005 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011068 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013200 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014682 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009560 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013493 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007817 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.019964 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015959 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009984 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014857 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015864 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013263 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010206 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021613 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016354 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009942 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018500 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009984 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014682 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009560 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021613 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013200 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016354 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.019964 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014857 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018500 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013263 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010206 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009942 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013493 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015864 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007817 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.005739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4363 %
Double Excitation Contribution : 3.5637 %
||T1||/||T2|| : 5.2020
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 | 7 | | 0.687698 |
| 7 2 | 1 1 | 4 | | 0.687698 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078626 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037756
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.625530 17.021525
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.271500569939576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9412 %
Double Excitation Contribution : 2.0588 %
||T1||/||T2|| : 6.8973
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 | 7 | | -0.691311 |
| 7 2 | 1 1 | 4 | | 0.691311 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006479 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006479 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006495 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006966 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006495 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006966 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013200 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009984 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.008170 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011994 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.018787 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013493 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.011978 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008323 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.009341 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010010 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008323 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013200 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009984 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.018787 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.008170 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011994 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013493 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.009341 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010010 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.011978 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007805 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009081 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007805 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009081 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022137 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022137 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.005948 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012262 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.009750 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008377 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015743 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008273 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009847 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009409 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008154 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008623 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.005948 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015743 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | 0.005866 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.006519 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008917 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006273 |
| 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006090 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010660 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010660 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005845 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008917 |
| 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006090 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020266 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006005 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020266 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006005 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005845 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011068 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022137 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022137 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.005948 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.005948 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012262 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.009750 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008377 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008273 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009847 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009409 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008154 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008623 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015743 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015743 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.006519 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005845 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008917 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006273 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006090 |
| 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006090 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | -0.005866 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008917 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020266 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006005 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010660 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010660 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005845 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020266 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006005 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011068 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013200 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.014682 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009560 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013493 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007817 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.019964 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015959 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009984 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | -0.006501 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.014857 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.015864 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013263 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010206 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.021613 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016354 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.009942 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.018500 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009984 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | 0.006501 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.014682 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009560 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.021613 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013200 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016354 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.019964 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.014857 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.018500 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013263 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010206 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.009942 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013493 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.015864 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007817 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.005739
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
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= 1.061739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5863277788 15.9547904610
2 0.6154144146 16.7462780827
3 0.9863879904 26.8409825873
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.310702340876958
@@ 8 2 -108.281615705092946
@@ 8 3 -107.910642129228265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4336 %
Double Excitation Contribution (+/-): 0.1054 % / 0.4610 %
||T1||/||T2|| : 13.2502
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 | 7 | | 0.693287 |
| 7 2 | 1 1 | 4 | | 0.693287 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003396 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003396 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003389 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003637 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003389 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003637 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004423 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005501 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004644 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007347 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003830 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005721 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004852 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003830 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004423 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008076 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004644 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003758 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007347 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005501 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003913 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005721 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003328 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004852 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004128 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004730 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004128 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004730 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011426 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003204 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006166 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003107 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006286 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004789 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003112 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003496 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004205 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007934 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004769 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004966 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004643 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004049 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004459 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003295 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003118 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003063 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003904 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003024 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005390 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003110 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003979 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004511 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003602 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007063 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003547 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003516 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005630 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010899 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004065 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005206 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003869 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009892 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003116 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003550 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005226 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003204 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006166 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003107 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011426 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003295 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006286 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004789 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003112 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003496 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004205 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004769 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004966 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004643 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004049 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004459 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007934 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004511 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003063 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003904 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003118 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003550 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005630 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010899 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003516 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003869 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009892 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004065 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005206 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003024 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005390 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003602 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007063 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003110 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003979 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003547 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003116 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005226 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004603 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006852 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007218 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004611 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006742 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003823 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003965 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005377 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009624 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005122 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008157 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003217 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005002 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003197 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006991 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005346 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006681 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005339 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004692 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011703 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005930 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004991 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009265 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003217 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005002 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003197 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004692 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008076 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007218 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003758 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004611 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011703 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004603 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006852 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005930 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005377 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009624 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006991 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003913 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009265 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003328 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006681 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005339 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004991 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006742 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005346 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003823 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003965 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005122 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199433
Printed all double excitations greater than 0.003010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9094 %
Double Excitation Contribution (+/-): 0.1341 % / 0.9565 %
||T1||/||T2|| : 9.5232
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 | 7 | | 0.694353 |
| 7 2 | 1 1 | 4 | | -0.694353 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041880 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3631 %
Double Excitation Contribution (+/-): 0.4944 % / 98.1425 %
||T1||/||T2|| : 0.1176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.081235 |
| 8 1 | 1 3 | 3 | | -0.083647 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.682762 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.682762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.023350
Printed all double excitations greater than 0.198632
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.986388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586419 15.957262
2 0.615602 16.751393
3 0.987865 26.881163
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586417 15.957228
2 0.615600 16.751332
3 0.987837 26.880409
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.909193240887106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4345 %
Double Excitation Contribution (+/-): 0.1052 % / 0.4603 %
||T1||/||T2|| : 13.2605
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 | 7 | | 0.693291 |
| 7 2 | 1 1 | 4 | | 0.693291 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003394 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003394 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003389 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003637 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003389 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003637 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004420 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005502 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004642 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007347 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003831 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005718 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004852 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003831 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004420 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008057 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004642 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003754 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007347 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005502 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003907 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005718 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003329 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004852 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004128 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004730 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004128 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004730 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011421 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003200 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006162 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003106 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006278 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004786 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003109 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003495 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004205 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007931 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004765 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004963 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004641 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004042 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004459 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003295 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003117 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003061 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003904 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003024 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003564 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005389 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003110 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003979 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004508 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003600 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007060 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003546 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003512 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005613 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010884 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004060 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005203 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003867 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009888 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003116 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003549 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005225 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003200 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006162 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003106 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011421 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003295 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006278 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004786 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003109 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003495 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004205 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004765 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004963 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004641 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004042 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004459 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007931 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004508 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003061 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003904 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003117 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003549 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005613 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010884 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003512 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003867 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009888 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004060 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005203 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003024 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003564 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005389 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003600 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007060 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003110 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003979 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003546 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003116 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005225 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004601 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006849 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007199 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004613 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006739 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003818 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003960 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005359 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009604 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005117 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008151 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003216 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004999 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003197 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006980 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005340 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006674 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005337 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004685 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011681 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005932 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004989 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009256 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003216 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004999 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003197 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004685 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008057 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007199 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003754 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004613 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011681 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004601 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006849 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005932 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005359 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009604 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006980 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003907 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009256 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003329 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006674 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005337 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004989 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006739 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005340 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003818 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003960 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005117 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.003008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9145 %
Double Excitation Contribution (+/-): 0.1338 % / 0.9517 %
||T1||/||T2|| : 9.5461
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 | 7 | | 0.694369 |
| 7 2 | 1 1 | 4 | | -0.694369 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041658 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3694 %
Double Excitation Contribution (+/-): 0.4932 % / 98.1374 %
||T1||/||T2|| : 0.1178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.081472 |
| 8 1 | 1 3 | 3 | | -0.083790 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.682717 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.682717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.023404
Printed all double excitations greater than 0.198626
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= 0.615600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586814 15.968013
2 0.616404 16.773199
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= 0.616404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586813 15.967997
2 0.616403 16.773173
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.280627320550295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4385 %
Double Excitation Contribution (+/-): 0.1042 % / 0.4573 %
||T1||/||T2|| : 13.3078
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 | 7 | | 0.693291 |
| 7 2 | 1 1 | 4 | | 0.693291 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003387 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003387 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003386 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003638 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003386 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003638 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004414 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005509 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004635 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007344 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003835 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005705 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004851 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003835 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004414 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007972 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004635 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003733 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007344 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005509 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003887 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005705 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003331 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004851 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004125 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004734 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004125 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004734 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011400 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003183 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006150 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003104 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006242 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004770 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003097 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003493 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004204 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007915 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004740 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004955 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004635 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004014 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004458 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003292 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003109 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003052 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003907 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003022 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003563 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005385 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003112 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003978 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004501 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003590 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007041 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003541 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003495 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005539 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010799 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004038 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005184 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003863 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009872 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003117 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003546 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005222 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003183 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006150 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003104 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011400 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003292 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006242 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004770 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003097 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003493 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004204 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004740 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004955 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004635 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004014 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004458 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007915 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004501 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003052 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003907 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003109 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003546 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005539 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010799 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003495 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003863 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009872 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004038 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005184 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003022 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003563 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005385 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003590 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007041 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003112 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003978 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003541 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003117 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005222 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004597 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006834 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007110 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004627 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006728 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003802 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003944 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005268 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009494 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005098 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008128 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003215 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004984 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003198 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006912 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005319 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006645 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005333 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004659 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011576 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005944 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004978 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009223 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003215 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004984 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003198 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004659 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007972 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007110 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003733 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004627 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011576 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004597 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006834 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005944 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005268 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009494 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006912 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003887 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009223 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003331 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006645 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005333 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004978 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006728 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005319 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003802 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003944 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005098 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9364 %
Double Excitation Contribution (+/-): 0.1325 % / 0.9311 %
||T1||/||T2|| : 9.6447
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 | 7 | | 0.694436 |
| 7 2 | 1 1 | 4 | | -0.694436 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040716 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020626
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.586813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.586834 15.968556
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.310196467018116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4385 %
Double Excitation Contribution (+/-): 0.1042 % / 0.4573 %
||T1||/||T2|| : 13.3078
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 | 7 | | 0.693291 |
| 7 2 | 1 1 | 4 | | 0.693291 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003387 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003387 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003386 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003638 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003386 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003638 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004414 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005509 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.004635 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.007344 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003835 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.005705 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004851 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003835 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004414 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007972 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.004635 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003733 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.007344 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005509 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003887 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.005705 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003331 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004851 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004125 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004734 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004125 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004734 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011400 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003183 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006150 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | 0.003104 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006242 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.004770 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003097 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003493 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004204 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007915 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004740 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004955 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004635 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004014 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004458 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003292 |
| 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | -0.003109 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003052 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003907 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003022 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003563 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005385 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003112 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003978 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004501 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003590 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.007041 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003541 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003495 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005539 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010799 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004038 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005184 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003863 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009872 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003117 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003546 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005222 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003183 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006150 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | 0.003104 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011400 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003292 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006242 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.004770 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003097 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003493 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004204 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004740 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004955 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004635 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004014 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004458 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007915 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004501 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003052 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003907 |
| 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | -0.003109 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003546 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005539 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010799 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003495 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003863 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009872 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004038 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005184 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003022 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003563 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005385 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003590 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.007041 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003112 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003978 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003541 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003117 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005222 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004597 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006834 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007110 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004627 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006728 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003802 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.003944 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005268 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009494 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005098 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008128 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003215 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004984 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | 0.003198 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006912 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005319 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006645 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005333 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004659 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011576 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005944 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004978 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.009223 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003215 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004984 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.003198 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004659 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007972 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007110 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003733 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004627 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011576 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004597 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006834 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005944 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005268 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009494 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006912 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003887 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.009223 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003331 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006645 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005333 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004978 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006728 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005319 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003802 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.003944 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005098 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6210731266
Total MP2 energy: -108.8774637632
Total CC2 energy: -108.8788107495
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9351996 | 25.44808 | 205252.583 | 96.90 |
| ^1Ag | 2 | 0.9824546 | 26.73395 | 215623.864 | 95.72 |
| ^1Ag | 3 | 1.0992606 | 29.91240 | 241259.805 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8441318 | 22.97000 | 185265.523 | 99.50 |
| ^3Ag | 2 | 0.9595614 | 26.11099 | 210599.386 | 98.73 |
| ^3Ag | 3 | 1.0139391 | 27.59069 | 222533.900 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6162760 | 16.76972 | 135256.947 | 96.14 |
| ^1B3u | 2 | 0.9691630 | 26.37227 | 212706.684 | 96.85 |
| ^1B3u | 3 | 1.1171852 | 30.40016 | 245193.807 | 97.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5082925 | 13.83134 | 111557.317 | 99.16 |
| ^3B3u | 2 | 0.9415961 | 25.62213 | 206656.451 | 99.08 |
| ^3B3u | 3 | 1.0864242 | 29.56311 | 238442.549 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6162760 | 16.76972 | 135256.947 | 96.14 |
| ^1B2u | 2 | 0.9691630 | 26.37227 | 212706.684 | 96.85 |
| ^1B2u | 3 | 1.1171852 | 30.40016 | 245193.807 | 97.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5082925 | 13.83134 | 111557.317 | 99.16 |
| ^3B2u | 2 | 0.9415961 | 25.62213 | 206656.451 | 99.08 |
| ^3B2u | 3 | 1.0864242 | 29.56311 | 238442.549 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1003479 | 29.94199 | 241498.453 | 98.01 |
| ^1B1g | 2 | 1.1036228 | 30.03110 | 242217.206 | 98.15 |
| ^1B1g | 3 | 1.7897188 | 48.70073 | 392797.874 | 88.37 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0759767 | 29.27881 | 236149.579 | 99.49 |
| ^3B1g | 2 | 1.1044869 | 30.05462 | 242406.844 | 99.42 |
| ^3B1g | 3 | 1.7825615 | 48.50597 | 391227.028 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6436053 | 17.51339 | 141255.041 | 98.23 |
| ^1B1u | 2 | 0.8168300 | 22.22708 | 179273.469 | 97.73 |
| ^1B1u | 3 | 0.8801678 | 23.95058 | 193174.505 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5485524 | 14.92687 | 120393.339 | 99.61 |
| ^3B1u | 2 | 0.5917023 | 16.10104 | 129863.642 | 99.59 |
| ^3B1u | 3 | 0.8155573 | 22.19244 | 178994.146 | 99.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5219136 | 14.20199 | 114546.784 | 96.72 |
| ^1B2g | 2 | 1.0134112 | 27.57632 | 222418.047 | 96.67 |
| ^1B2g | 3 | 1.0393984 | 28.28347 | 228121.575 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4590468 | 12.49130 | 100749.132 | 99.21 |
| ^3B2g | 2 | 0.9918987 | 26.99094 | 217696.608 | 99.11 |
| ^3B2g | 3 | 1.0268902 | 27.94310 | 225376.348 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5219136 | 14.20199 | 114546.784 | 96.72 |
| ^1B3g | 2 | 1.0134112 | 27.57632 | 222418.047 | 96.67 |
| ^1B3g | 3 | 1.0393984 | 28.28347 | 228121.575 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4590468 | 12.49130 | 100749.132 | 99.21 |
| ^3B3g | 2 | 0.9918987 | 26.99094 | 217696.608 | 99.11 |
| ^3B3g | 3 | 1.0268902 | 27.94310 | 225376.348 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6302863 | 17.15096 | 138331.855 | 98.58 |
| ^1Au | 2 | 0.6436054 | 17.51339 | 141255.062 | 98.23 |
| ^1Au | 3 | 1.4101563 | 38.37231 | 309493.534 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5917036 | 16.10107 | 129863.924 | 99.59 |
| ^3Au | 2 | 0.6280837 | 17.09103 | 137848.439 | 99.45 |
| ^3Au | 3 | 1.3866813 | 37.73352 | 304341.367 | 98.96 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9436111599
2 ^1Ag -107.8963561280
3 ^1Ag -107.7795501844
1 ^3Ag -108.0346789076
2 ^3Ag -107.9192493328
3 ^3Ag -107.8648716844
1 ^1B3u -108.2625347481
2 ^1B3u -107.9096477793
3 ^1B3u -107.7616255520
1 ^3B3u -108.3705182065
2 ^3B3u -107.9372146665
3 ^3B3u -107.7923865460
1 ^1B2u -108.2625347481
2 ^1B2u -107.9096477793
3 ^1B2u -107.7616255520
1 ^3B2u -108.3705182065
2 ^3B2u -107.9372146665
3 ^3B2u -107.7923865460
1 ^1B1g -107.7784628239
2 ^1B1g -107.7751879470
3 ^1B1g -107.0890919326
1 ^3B1g -107.8028340860
2 ^3B1g -107.7743238901
3 ^3B1g -107.0962492336
1 ^1B1u -108.2352054203
2 ^1B1u -108.0619807160
3 ^1B1u -107.9986429322
1 ^3B1u -108.3302583306
2 ^3B1u -108.2871084523
3 ^3B1u -108.0632534032
1 ^1B2g -108.3568971961
2 ^1B2g -107.8653995501
3 ^1B2g -107.8394123643
1 ^3B2g -108.4197639212
2 ^3B2g -107.8869120099
3 ^3B2g -107.8519205403
1 ^1B3g -108.3568971961
2 ^1B3g -107.8653995501
3 ^1B3g -107.8394123643
1 ^3B3g -108.4197639212
2 ^3B3g -107.8869120099
3 ^3B3g -107.8519205403
1 ^1Au -108.2485244377
2 ^1Au -108.2352053230
3 ^1Au -107.4686544374
1 ^3Au -108.2871071689
2 ^3Au -108.2507270393
3 ^3Au -107.4921294366
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8788107495
Total CCSD energy: -108.8904055691
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9276646 | 25.24304 | 203598.852 | 94.67 |
| ^1Ag | 2 | 0.9810369 | 26.69537 | 215312.705 | 93.95 |
| ^1Ag | 3 | 1.0795015 | 29.37473 | 236923.194 | 52.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8407024 | 22.87668 | 184512.846 | 99.20 |
| ^3Ag | 2 | 0.9575410 | 26.05602 | 210155.962 | 98.56 |
| ^3Ag | 3 | 1.0146214 | 27.60925 | 222683.662 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6065810 | 16.50591 | 133129.148 | 93.14 |
| ^1B3u | 2 | 0.9620915 | 26.17984 | 211154.667 | 95.02 |
| ^1B3u | 3 | 1.1079959 | 30.15010 | 243176.993 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5047166 | 13.73404 | 110772.482 | 98.83 |
| ^3B3u | 2 | 0.9349601 | 25.44156 | 205200.032 | 98.68 |
| ^3B3u | 3 | 1.0781962 | 29.33921 | 236636.710 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6065810 | 16.50591 | 133129.148 | 93.14 |
| ^1B2u | 2 | 0.9620915 | 26.17984 | 211154.667 | 95.02 |
| ^1B2u | 3 | 1.1079959 | 30.15010 | 243176.993 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5047166 | 13.73404 | 110772.482 | 98.83 |
| ^3B2u | 2 | 0.9349601 | 25.44156 | 205200.032 | 98.68 |
| ^3B2u | 3 | 1.0781962 | 29.33921 | 236636.710 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0539670 | 28.67990 | 231319.025 | 0.48 |
| ^1B1g | 2 | 1.0863905 | 29.56219 | 238435.144 | 95.95 |
| ^1B1g | 3 | 1.0895445 | 29.64801 | 239127.382 | 96.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0250616 | 27.89335 | 224975.015 | 0.03 |
| ^3B1g | 2 | 1.0640114 | 28.95322 | 233523.516 | 99.01 |
| ^3B1g | 3 | 1.0898843 | 29.65726 | 239201.958 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6368498 | 17.32956 | 139772.370 | 96.90 |
| ^1B1u | 2 | 0.8144197 | 22.16149 | 178744.467 | 96.58 |
| ^1B1u | 3 | 0.8786385 | 23.90897 | 192838.866 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5422736 | 14.75602 | 119015.305 | 99.50 |
| ^3B1u | 2 | 0.5879527 | 15.99901 | 129040.699 | 99.48 |
| ^3B1u | 3 | 0.8122202 | 22.10164 | 178261.720 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5181354 | 14.09918 | 113717.584 | 95.08 |
| ^1B2g | 2 | 1.0074631 | 27.41447 | 221112.601 | 94.56 |
| ^1B2g | 3 | 1.0290734 | 28.00251 | 225855.495 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4568589 | 12.43176 | 100268.942 | 98.98 |
| ^3B2g | 2 | 0.9857576 | 26.82383 | 216348.782 | 98.68 |
| ^3B2g | 3 | 1.0162810 | 27.65441 | 223047.888 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5181354 | 14.09918 | 113717.584 | 95.08 |
| ^1B3g | 2 | 1.0074631 | 27.41447 | 221112.601 | 94.56 |
| ^1B3g | 3 | 1.0290734 | 28.00251 | 225855.495 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4568589 | 12.43176 | 100268.942 | 98.98 |
| ^3B3g | 2 | 0.9857576 | 26.82383 | 216348.782 | 98.68 |
| ^3B3g | 3 | 1.0162810 | 27.65441 | 223047.888 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6276244 | 17.07853 | 137747.633 | 98.05 |
| ^1Au | 2 | 0.6368496 | 17.32956 | 139772.337 | 96.90 |
| ^1Au | 3 | 1.2396311 | 33.73208 | 272067.568 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5879527 | 15.99901 | 129040.706 | 99.48 |
| ^3Au | 2 | 0.6199274 | 16.86908 | 136058.344 | 99.08 |
| ^3Au | 3 | 1.0617389 | 28.89139 | 233024.756 | 1.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9627409359
2 ^1Ag -107.9093686915
3 ^1Ag -107.8109040562
1 ^3Ag -108.0497031745
2 ^3Ag -107.9328645405
3 ^3Ag -107.8757841390
1 ^1B3u -108.2838245347
2 ^1B3u -107.9283141078
3 ^1B3u -107.7824096515
1 ^3B3u -108.3856890005
2 ^3B3u -107.9554454206
3 ^3B3u -107.8122093755
1 ^1B2u -108.2838245347
2 ^1B2u -107.9283141078
3 ^1B2u -107.7824096515
1 ^3B2u -108.3856890005
2 ^3B2u -107.9554454206
3 ^3B2u -107.8122093755
1 ^1B1g -107.8364385300
2 ^1B1g -107.8040151086
3 ^1B1g -107.8008610399
1 ^3B1g -107.8653439658
2 ^3B1g -107.8263941325
3 ^3B1g -107.8005212433
1 ^1B1u -108.2535557868
2 ^1B1u -108.0759858459
3 ^1B1u -108.0117670371
1 ^3B1u -108.3481319351
2 ^3B1u -108.3024528781
3 ^3B1u -108.0781854016
1 ^1B2g -108.3722701283
2 ^1B2g -107.8829424193
3 ^1B2g -107.8613322036
1 ^3B2g -108.4335466514
2 ^3B2g -107.9046479771
3 ^3B2g -107.8741246032
1 ^1B3g -108.3722701283
2 ^1B3g -107.8829424193
3 ^1B3g -107.8613322036
1 ^3B3g -108.4335466514
2 ^3B3g -107.9046479771
3 ^3B3g -107.8741246032
1 ^1Au -108.2627811649
2 ^1Au -108.2535559361
3 ^1Au -107.6507745054
1 ^3Au -108.3024528459
2 ^3Au -108.2704781337
3 ^3Au -107.8286666467
Total SCF energy: -108.6210731266
Total RSTAR energy: -108.8904055691
Total CC3 energy: -108.8970301196
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9262497 | 25.20454 | 203288.313 | 92.69 |
| ^1Ag | 2 | 0.9790882 | 26.64234 | 214885.010 | 88.51 |
| ^1Ag | 3 | 1.0120017 | 27.53797 | 222108.702 | 20.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8402186 | 22.86351 | 184406.675 | 99.08 |
| ^3Ag | 2 | 0.9581577 | 26.07280 | 210291.298 | 98.26 |
| ^3Ag | 3 | 1.0131858 | 27.57019 | 222368.572 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6054687 | 16.47564 | 132885.020 | 91.64 |
| ^1B3u | 2 | 0.9613436 | 26.15949 | 210990.531 | 93.79 |
| ^1B3u | 3 | 1.1028491 | 30.01005 | 242047.393 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5050705 | 13.74367 | 110850.160 | 98.64 |
| ^3B3u | 2 | 0.9347470 | 25.43576 | 205153.251 | 98.38 |
| ^3B3u | 3 | 1.0643801 | 28.96326 | 233604.434 | 6.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6054687 | 16.47564 | 132885.020 | 91.64 |
| ^1B2u | 2 | 0.9613436 | 26.15949 | 210990.531 | 93.79 |
| ^1B2u | 3 | 1.1028491 | 30.01005 | 242047.393 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5050705 | 13.74367 | 110850.160 | 98.64 |
| ^3B2u | 2 | 0.9347470 | 25.43576 | 205153.251 | 98.38 |
| ^3B2u | 3 | 1.0643801 | 28.96326 | 233604.434 | 6.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9760120 | 26.55864 | 214209.866 | 0.35 |
| ^1B1g | 2 | 1.0831111 | 29.47295 | 237715.409 | 95.39 |
| ^1B1g | 3 | 1.0861530 | 29.55573 | 238383.035 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9456320 | 25.73196 | 207542.229 | 0.01 |
| ^3B1g | 2 | 1.0609309 | 28.86940 | 232847.423 | 98.83 |
| ^3B1g | 3 | 1.0864947 | 29.56503 | 238458.024 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6335004 | 17.23842 | 139037.265 | 96.44 |
| ^1B1u | 2 | 0.8062152 | 21.93823 | 176943.784 | 95.99 |
| ^1B1u | 3 | 0.8763885 | 23.84775 | 192345.050 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5419389 | 14.74691 | 118941.828 | 99.47 |
| ^3B1u | 2 | 0.5868447 | 15.96886 | 128797.526 | 99.44 |
| ^3B1u | 3 | 0.8111394 | 22.07222 | 178024.511 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5180682 | 14.09735 | 113702.817 | 94.26 |
| ^1B2g | 2 | 1.0073010 | 27.41005 | 221077.004 | 93.23 |
| ^1B2g | 3 | 1.0247311 | 27.88435 | 224902.482 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4566505 | 12.42609 | 100223.203 | 98.84 |
| ^3B2g | 2 | 0.9852973 | 26.81130 | 216247.752 | 98.42 |
| ^3B2g | 3 | 1.0127638 | 27.55871 | 222275.965 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5180682 | 14.09735 | 113702.817 | 94.26 |
| ^1B3g | 2 | 1.0073010 | 27.41005 | 221077.004 | 93.23 |
| ^1B3g | 3 | 1.0247311 | 27.88435 | 224902.482 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4566505 | 12.42609 | 100223.203 | 98.84 |
| ^3B3g | 2 | 0.9852973 | 26.81130 | 216247.752 | 98.42 |
| ^3B3g | 3 | 1.0127638 | 27.55871 | 222275.965 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6255295 | 17.02152 | 137287.866 | 97.94 |
| ^1Au | 2 | 0.6335005 | 17.23843 | 139037.297 | 96.44 |
| ^1Au | 3 | 1.1495028 | 31.27956 | 252286.704 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5868337 | 15.96856 | 128795.098 | 99.44 |
| ^3Au | 2 | 0.6164028 | 16.77317 | 135284.776 | 98.94 |
| ^3Au | 3 | 0.9878369 | 26.88041 | 216805.133 | 1.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.9707804056
2 ^1Ag -107.9179419628
3 ^1Ag -107.8850284008
1 ^3Ag -108.0568114762
2 ^3Ag -107.9388724546
3 ^3Ag -107.8838443479
1 ^1B3u -108.2915614132
2 ^1B3u -107.9356865154
3 ^1B3u -107.7941810419
1 ^3B3u -108.3919596227
2 ^3B3u -107.9622831193
3 ^3B3u -107.8326499925
1 ^1B2u -108.2915614132
2 ^1B2u -107.9356865154
3 ^1B2u -107.7941810419
1 ^3B2u -108.3919596227
2 ^3B2u -107.9622831193
3 ^3B2u -107.8326499925
1 ^1B1g -107.9210181457
2 ^1B1g -107.8139190100
3 ^1B1g -107.8108770837
1 ^3B1g -107.9513981375
2 ^3B1g -107.8360991879
3 ^3B1g -107.8105354088
1 ^1B1u -108.2635297200
2 ^1B1u -108.0908149110
3 ^1B1u -108.0206415778
1 ^3B1u -108.3550912685
2 ^3B1u -108.3101854060
3 ^3B1u -108.0858907559
1 ^1B2g -108.3789619608
2 ^1B2g -107.8897291615
3 ^1B2g -107.8722990029
1 ^3B2g -108.4403796034
2 ^3B2g -107.9117328535
3 ^3B2g -107.8842662944
1 ^1B3g -108.3789619608
2 ^1B3g -107.8897291615
3 ^1B3g -107.8722990029
1 ^3B3g -108.4403796034
2 ^3B3g -107.9117328535
3 ^3B3g -107.8842662944
1 ^1Au -108.2715005699
2 ^1Au -108.2635295765
3 ^1Au -107.7475273045
1 ^3Au -108.3101964670
2 ^3Au -108.2806273206
3 ^3Au -107.9091932409
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1372.911 271.806
Date and time (Linux) : Wed Oct 9 08:30:26 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 53 seconds
Total wall time used in DALTON: 4 minutes 32 seconds
Date and time (Linux) : Wed Oct 9 08:30:26 2019
Host name : nazare024.cluster
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