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BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:08:13 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 2.100
*******************************************************************
*********** 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 1.05000000 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 1.0500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.646379 0.000000 1.000000 0.000000
IC 8.646379 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58449.79 MHz ( 1.949675 cm-1)
@ Nuclear repulsion energy : 23.333333333333 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: 0.05 seconds
Total wall time used in HERMIT: 0.04 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
-15.700898 -1.359121 -0.479771
Huckel EHT eigenvalues for symmetry : 2
-0.646007
Huckel EHT eigenvalues for symmetry : 3
-0.646007
Huckel EHT eigenvalues for symmetry : 5
-15.693417 -0.815719 -0.228674
Huckel EHT eigenvalues for symmetry : 6
-0.371393
Huckel EHT eigenvalues for symmetry : 7
-0.371393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:08:13 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.644405097 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011175
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.943114183 4.00D-01 -2.99D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999128
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.951791222 8.36D-02 -8.68D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003969
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.952323597 1.51D-02 -5.32D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003437
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.952342517 1.55D-03 -1.89D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003533
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.952342704 1.04D-04 -1.87D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003525
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.952342705 7.87D-06 -5.84D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003526
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.952342705 8.80D-07 -5.83D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.952342704568 8.80D-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 -15.69192692 -1.46153496 -0.62564692 0.80810254 0.88094565
1.76160460 2.78252680 3.86115301
2 B3u -0.60278230 0.87559838 1.86792697
3 B2u -0.60278230 0.87559838 1.86792697
4 B1g 1.76160460
5 B1u -15.68875632 -0.77902211 0.58850767 1.08729520 1.56371034
2.28935177 3.24320361 4.18847432
6 B2g 0.16800662 1.04752809 2.98066728
7 B3g 0.16800662 1.04752809 2.98066728
8 Au 2.28935177
E(LUMO) : 0.16800662 au (symmetry 7)
- E(HOMO) : -0.60278230 au (symmetry 2)
------------------------------------------
gap : 0.77078892 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.952342704568
@ Nuclear repulsion: 23.333333333333
@ Electronic energy: -132.285676037901
@ Final gradient norm: 0.000000880057
Date and time (Linux) : Wed Oct 9 09:08:13 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 0.7071 -0.0075 -0.0121 -0.2921 -0.3099 -0.0000 0.2870
2 N :s 0.0028 0.6618 0.1981 -1.1256 -1.3614 -0.0000 0.7225
3 N :s 0.0002 -0.1912 0.2244 1.1472 1.8399 0.0000 -0.9514
4 N :pz -0.0021 -0.3162 0.6698 0.4818 -0.6275 0.0000 -0.5215
5 N :pz 0.0014 0.1098 -0.0961 -1.0387 0.7865 -0.0000 0.7871
6 N :dxx -0.0008 -0.0059 0.0030 -0.0450 -0.0953 0.3276 0.3770
7 N :dyy -0.0008 -0.0059 0.0030 -0.0450 -0.0953 -0.3276 0.3770
8 N :dzz -0.0004 0.0184 -0.0181 -0.1097 -0.0962 -0.0000 -0.3256
Orbital 8
1 N :s 0.3242
2 N :s 2.5351
3 N :s -0.6245
4 N :pz -0.1955
5 N :pz 0.1310
6 N :dxx -0.4802
7 N :dyy -0.4802
8 N :dzz -0.6202
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6279 -0.9539 0.4173
2 N :px -0.0304 1.0613 -0.2585
3 N :dxz -0.0471 0.1031 0.5955
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6279 -0.9539 0.4173
2 N :py -0.0304 1.0613 -0.2585
3 N :dyz -0.0471 0.1031 0.5955
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6551
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7078 0.0030 0.0197 -0.2189 -0.6650 -0.0000 -0.1534
2 N :s 0.0033 0.6567 -0.3571 -0.5965 -2.7082 -0.0000 -0.6980
3 N :s -0.0017 0.0563 -3.4350 1.8881 8.0477 0.0000 -2.4617
4 N :pz -0.0030 0.3163 0.1109 -1.0089 0.4158 -0.0000 1.5983
5 N :pz 0.0019 -0.0384 2.4743 0.3233 -3.0818 -0.0000 0.8061
6 N :dxx -0.0007 0.0022 0.0035 -0.0107 -0.1566 -0.3869 0.2798
7 N :dyy -0.0007 0.0022 0.0035 -0.0107 -0.1566 0.3869 0.2798
8 N :dzz 0.0002 -0.0098 -0.0452 -0.2129 0.0029 0.0000 -0.7722
Orbital 8
1 N :s -0.1129
2 N :s 1.1017
3 N :s 3.2731
4 N :pz 0.5749
5 N :pz -1.4785
6 N :dxx -0.6441
7 N :dyy -0.6441
8 N :dzz -0.6982
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6337 1.0795 -0.3308
2 N :px 0.3729 -1.6478 -0.3026
3 N :dxz 0.0131 0.0637 1.0892
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6337 1.0795 -0.3308
2 N :py 0.3729 -1.6478 -0.3026
3 N :dyz 0.0131 0.0637 1.0892
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7738
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:08:13 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6919
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6888
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.2669609904103822
Iter. 1: Coupled cluster CC2 energy : -109.2667758035081675
Iter. 2: Coupled cluster CC2 energy : -109.2718161599694469
Iter. 3: Coupled cluster CC2 energy : -109.2724916090423761
Iter. 4: Coupled cluster CC2 energy : -109.2724803355064438
Iter. 5: Coupled cluster CC2 energy : -109.2724827707784527
Iter. 6: Coupled cluster CC2 energy : -109.2724830996866956
Iter. 7: Coupled cluster CC2 energy : -109.2724831025498560
CC2 energy converged to within 0.10D-07 is -109.272483102550
Final 2-norm of the CC vector function: 3.00161917D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9523427046
Total MP2 energy: -109.2669609904
Total CC2 energy: -109.2724831025
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9394457352 25.5636188457
2 1.0095179231 27.4703800725
3 1.0552203527 28.7140064432
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.333037367323101
@@ 1 2 -108.262965179444933
@@ 1 3 -108.217262749862016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1608 %
Double Excitation Contribution : 6.8392 %
||T1||/||T2|| : 3.6907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.942712 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.061143 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.127075 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.127078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.193040
Printed all double excitations greater than 0.052304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9761 %
Double Excitation Contribution : 4.0239 %
||T1||/||T2|| : 4.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.927173 |
| 2 2 | 1 1 | 11 | | 0.212060 |
| 3 3 | 1 1 | 13 | | 0.212059 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | -0.050719 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093125 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.195935
Printed all double excitations greater than 0.040119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7934 %
Double Excitation Contribution : 6.2066 %
||T1||/||T2|| : 3.8874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.856704 |
| 2 2 | 1 1 | 11 | | -0.283428 |
| 3 3 | 1 1 | 13 | | -0.283439 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.052517 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.052510 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.051086 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.096192 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.096194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193694
Printed all double excitations greater than 0.049826
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8815952342 23.9894266361
2 0.9693060790 26.3761601328
3 0.9937430736 27.0411245814
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.390887868326047
@@ 1 2 -108.303177023548457
@@ 1 3 -108.278740028962204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7614 %
Double Excitation Contribution (+/-): 0.3795 % / 0.8591 %
||T1||/||T2|| : 8.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.243964 |
| 1 1 | 2 2 | 7 | | 0.290563 |
| 5 5 | 1 1 | 15 | | 0.896029 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 455 | -0.022260 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.030548 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043318 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.030548 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7270 %
Double Excitation Contribution (+/-): 0.4717 % / 0.8013 %
||T1||/||T2|| : 8.8066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.734604 |
| 1 1 | 2 2 | 7 | | 0.505411 |
| 2 2 | 1 1 | 11 | | 0.290269 |
| 3 3 | 1 1 | 13 | | 0.290268 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.029626 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.029626 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035773 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.024941 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035773 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.024941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4531 %
Double Excitation Contribution (+/-): 0.9438 % / 1.6031 %
||T1||/||T2|| : 6.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.622199 |
| 1 1 | 2 2 | 7 | | -0.622315 |
| 5 5 | 1 1 | 15 | | 0.369704 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045141 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.054582 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045139 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.054573 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.033847 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.036802 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.033846 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.036803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.031918
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5310644432 14.4509986050
2 1.0141096056 27.5953261085
3 1.0637396898 28.9458293995
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.741418659320843
@@ 2 2 -108.258373496967522
@@ 2 3 -108.208743412713631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7208 %
Double Excitation Contribution : 7.2792 %
||T1||/||T2|| : 3.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.955204 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.062100 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.160911 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.128514 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.061006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3815 %
Double Excitation Contribution : 5.6185 %
||T1||/||T2|| : 4.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.969314 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.065364 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.061031 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.052895 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.079034 |
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.052523 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.090248 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.090440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.194300
Printed all double excitations greater than 0.047407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1557 %
Double Excitation Contribution : 1.8443 %
||T1||/||T2|| : 7.2953
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 | 5 | | 0.979306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.031132 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048989 |
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027161
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4278974611 11.6436822171
2 0.9894317224 26.9238067489
3 1.0213808779 27.7931874925
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.844585641426434
@@ 2 2 -108.283051380107764
@@ 2 3 -108.251102224676785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution (+/-): 0.3867 % / 1.1097 %
||T1||/||T2|| : 8.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.983503 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.029283 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.042589 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.042561 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.057561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3856 %
Double Excitation Contribution (+/-): 0.5071 % / 1.1073 %
||T1||/||T2|| : 7.8067
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 | 5 | | -0.322459 |
| 1 2 | 2 1 | 6 | | -0.225017 |
| 2 1 | 1 2 | 3 | | -0.903997 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.035865 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.029057 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.025454 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.026411 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.031543 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.026984 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.031795 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040418 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3403 %
Double Excitation Contribution (+/-): 0.1586 % / 0.5011 %
||T1||/||T2|| : 12.2713
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 | 5 | | 0.917011 |
| 2 1 | 1 2 | 3 | | -0.358258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 1 | 2 2 | (+) 15 | -0.003807 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | (+) 56 | -0.004156 |
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.005107 |
| 2 1 1 1 | 1 1 1 2 | 1 6 | (-) 66 | 0.004598 |
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 81 | 0.007975 |
| 2 1 1 1 | 2 2 2 2 | 4 7 | (-) 82 | 0.003931 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.006604 |
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.014194 |
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.009612 |
| 2 1 1 1 | 2 4 1 2 | 2 9 | (+) 106 | 0.007590 |
| 2 1 1 1 | 2 5 2 2 | 4 10 | (+) 121 | 0.004996 |
| 2 1 1 1 | 2 5 2 2 | 4 10 | (-) 121 | 0.008649 |
| 1 1 2 1 | 4 2 1 1 | 8 2 | (-) 21 | -0.005280 |
| 1 1 2 1 | 4 4 1 1 | 8 4 | (-) 47 | -0.003802 |
| 1 1 2 1 | 5 5 1 1 | 9 5 | (+) 61 | 0.005391 |
| 1 1 2 1 | 5 5 1 1 | 9 5 | (-) 61 | 0.007085 |
| 1 1 2 1 | 2 1 1 2 | 6 6 | (-) 71 | -0.004576 |
| 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 83 | -0.003624 |
| 1 1 2 1 | 5 2 1 2 | 9 7 | (-) 87 | 0.012814 |
| 1 1 2 1 | 1 3 1 2 | 5 8 | (+) 96 | -0.006400 |
| 1 1 2 1 | 2 3 1 2 | 6 8 | (+) 97 | -0.003554 |
| 1 1 2 1 | 2 3 1 2 | 6 8 | (-) 97 | 0.005142 |
| 1 1 2 1 | 5 5 1 2 | 9 10 | (-) 126 | 0.004713 |
| 6 1 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.003319 |
| 6 1 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004075 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 51 | -0.006189 |
| 6 1 5 1 | 3 4 1 1 | 13 4 | (+) 52 | 0.003289 |
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.008823 |
| 2 2 1 2 | 1 1 1 1 | 1 11 | (-) 131 | -0.005684 |
| 2 2 1 2 | 1 1 2 1 | 3 11 | (+) 133 | -0.005271 |
| 1 2 2 2 | 4 2 1 1 | 8 12 | (-) 151 | -0.004341 |
| 4 2 3 2 | 1 2 1 1 | 10 12 | (+) 153 | 0.003968 |
| 6 2 5 2 | 1 1 1 1 | 11 11 | (+) 141 | 0.003992 |
| 6 3 5 3 | 2 2 1 1 | 12 14 | (+) 181 | 0.004996 |
| 6 3 5 3 | 2 2 1 1 | 12 14 | (-) 181 | 0.008649 |
| 2 5 1 5 | 2 1 2 1 | 4 15 | (-) 186 | 0.004713 |
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | -0.014503 |
| 2 5 1 5 | 2 3 2 1 | 4 17 | (+) 212 | 0.003318 |
| 2 5 1 5 | 2 3 2 1 | 4 17 | (-) 212 | 0.003788 |
| 1 5 2 5 | 5 1 1 1 | 9 15 | (+) 191 | -0.005271 |
| 1 5 2 5 | 5 1 1 1 | 9 15 | (-) 191 | -0.006469 |
| 1 5 2 5 | 2 2 1 1 | 6 16 | (+) 201 | 0.006089 |
| 1 5 2 5 | 2 2 1 1 | 6 16 | (-) 201 | 0.013151 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | (+) 231 | 0.003746 |
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.014693 |
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.006834 |
| 6 5 5 5 | 3 3 1 1 | 13 17 | (-) 221 | 0.003472 |
| 2 3 3 1 | 2 1 1 1 | 6 1 | (-) 266 | 0.003624 |
| 4 4 1 2 | 1 1 1 1 | 1 5 | (-) 289 | 0.003372 |
| 4 4 1 2 | 1 1 2 1 | 2 5 | (-) 290 | 0.003596 |
| 3 4 2 2 | 1 1 1 1 | 3 5 | (-) 291 | 0.005247 |
| 3 4 2 2 | 2 1 1 1 | 4 5 | (-) 292 | 0.005735 |
| 2 4 3 2 | 2 1 1 1 | 6 5 | (-) 294 | -0.006031 |
| 4 1 1 3 | 1 1 2 1 | 2 6 | (+) 297 | -0.009959 |
| 4 1 1 3 | 1 1 2 1 | 2 6 | (-) 297 | 0.011166 |
| 4 1 1 3 | 1 3 1 1 | 1 8 | (-) 310 | -0.003936 |
| 4 1 1 3 | 1 5 1 1 | 1 10 | (+) 324 | 0.004063 |
| 8 1 5 3 | 1 1 1 1 | 7 6 | (+) 302 | 0.003975 |
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.012281 |
| 6 5 1 1 | 1 2 2 1 | 4 2 | (-) 370 | 0.007279 |
| 6 5 1 1 | 1 2 1 2 | 1 8 | (-) 457 | 0.004807 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.011262 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.012008 |
| 6 5 1 1 | 1 2 2 2 | 4 8 | (+) 460 | -0.003884 |
| 6 5 1 1 | 1 2 2 2 | 4 8 | (-) 460 | 0.004193 |
| 6 5 1 1 | 1 5 1 2 | 1 11 | (-) 502 | -0.010202 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | (+) 505 | 0.010246 |
| 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.010937 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.011604 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (+) 434 | 0.009285 |
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.008221 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.009496 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.010013 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (+) 437 | -0.003568 |
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.004798 |
| 5 5 2 1 | 4 1 1 2 | 10 7 | (-) 451 | -0.005024 |
| 5 5 2 1 | 4 4 1 2 | 10 10 | (-) 496 | -0.007302 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.003646 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.003672 |
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.004801 |
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.011206 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.015099 |
| 2 5 5 1 | 1 3 1 2 | 14 9 | (-) 485 | 0.003671 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.009080 |
| 6 6 1 2 | 2 2 2 1 | 5 14 | (+) 551 | -0.009063 |
| 6 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.010387 |
| 5 6 2 2 | 6 1 1 1 | 12 13 | (+) 543 | 0.003351 |
| 6 7 1 3 | 1 1 1 1 | 1 16 | (-) 577 | -0.004549 |
| 6 7 1 3 | 3 2 1 1 | 3 17 | (-) 594 | 0.006074 |
| 6 7 1 3 | 1 2 2 1 | 4 17 | (-) 595 | 0.003258 |
| 6 7 1 3 | 3 2 2 1 | 6 17 | (+) 597 | -0.006072 |
| 6 7 1 3 | 3 2 2 1 | 6 17 | (-) 597 | 0.006570 |
| 5 7 2 3 | 1 2 1 1 | 7 17 | (+) 598 | -0.003250 |
| 8 7 3 3 | 1 1 1 1 | 13 16 | (+) 589 | 0.003263 |
| 8 7 3 3 | 1 1 1 1 | 13 16 | (-) 589 | -0.005049 |
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.004470 |
| 6 1 1 5 | 3 4 1 1 | 3 22 | (-) 669 | -0.004607 |
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | -0.005366 |
| 5 1 2 5 | 4 2 1 1 | 10 20 | (-) 646 | 0.004549 |
| 5 1 2 5 | 1 3 1 1 | 7 21 | (-) 658 | -0.008332 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.014193 |
| 5 1 2 5 | 5 5 1 1 | 11 23 | (-) 692 | 0.005033 |
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.004153 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.015452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5310644432 14.4509986050
2 1.0141096056 27.5953261085
3 1.0637396898 28.9458293995
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.741418659320843
@@ 3 2 -108.258373496967508
@@ 3 3 -108.208743412713631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7208 %
Double Excitation Contribution : 7.2792 %
||T1||/||T2|| : 3.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.955204 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.061006 |
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.062100 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.128514 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.160911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.192583
Printed all double excitations greater than 0.053960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3815 %
Double Excitation Contribution : 5.6185 %
||T1||/||T2|| : 4.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.969314 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.079034 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.052895 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.061031 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.065364 |
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.052523 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.090440 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.090248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.194300
Printed all double excitations greater than 0.047407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1557 %
Double Excitation Contribution : 1.8443 %
||T1||/||T2|| : 7.2953
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 | 6 | | 0.979306 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.031132 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048989 |
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027161
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4278974611 11.6436822171
2 0.9894317224 26.9238067489
3 1.0213808779 27.7931874925
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.844585641426420
@@ 3 2 -108.283051380107736
@@ 3 3 -108.251102224676785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5037 %
Double Excitation Contribution (+/-): 0.3867 % / 1.1097 %
||T1||/||T2|| : 8.1136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.983503 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.029283 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.057561 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.042589 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.042561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3856 %
Double Excitation Contribution (+/-): 0.5071 % / 1.1073 %
||T1||/||T2|| : 7.8067
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 | 6 | | -0.322459 |
| 1 3 | 2 1 | 7 | | -0.225017 |
| 3 1 | 1 2 | 3 | | -0.903997 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.035865 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.029057 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.031795 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.026984 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.031543 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.026411 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039919 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040418 |
| 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.025454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3403 %
Double Excitation Contribution (+/-): 0.1586 % / 0.5011 %
||T1||/||T2|| : 12.2713
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 | 6 | | 0.917011 |
| 3 1 | 1 2 | 3 | | -0.358258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 2 1 1 | 1 2 | (+) 14 | -0.004075 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (+) 15 | -0.003807 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 53 | -0.006189 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (+) 54 | 0.003289 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | (+) 56 | -0.004156 |
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.005107 |
| 3 1 1 1 | 1 1 1 2 | 1 6 | (-) 66 | 0.004598 |
| 3 1 1 1 | 1 2 2 2 | 3 7 | (+) 81 | 0.004996 |
| 3 1 1 1 | 1 2 2 2 | 3 7 | (-) 81 | 0.008649 |
| 3 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.006469 |
| 3 1 1 1 | 1 4 2 2 | 3 9 | (-) 107 | 0.012814 |
| 1 1 3 1 | 3 2 1 1 | 8 2 | (-) 21 | -0.005280 |
| 1 1 3 1 | 3 4 1 1 | 8 4 | (-) 47 | -0.003802 |
| 1 1 3 1 | 4 5 1 1 | 9 5 | (+) 61 | 0.005391 |
| 1 1 3 1 | 4 5 1 1 | 9 5 | (-) 61 | 0.007085 |
| 1 1 3 1 | 3 1 1 2 | 8 6 | (-) 73 | -0.004576 |
| 1 1 3 1 | 3 2 1 2 | 8 7 | (-) 86 | 0.004713 |
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 101 | 0.007975 |
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.014194 |
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.008823 |
| 1 1 3 1 | 4 5 1 2 | 9 10 | (+) 126 | 0.007590 |
| 7 1 5 1 | 3 1 1 1 | 13 1 | (-) 13 | 0.003319 |
| 7 1 5 1 | 1 3 1 2 | 11 8 | (-) 102 | 0.003931 |
| 7 1 5 1 | 2 3 1 2 | 12 8 | (-) 103 | 0.003624 |
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.009612 |
| 7 1 5 1 | 2 4 1 2 | 12 9 | (+) 116 | -0.006400 |
| 7 1 5 1 | 3 4 1 2 | 13 9 | (+) 117 | -0.003554 |
| 7 1 5 1 | 3 4 1 2 | 13 9 | (-) 117 | 0.005142 |
| 3 2 1 2 | 1 2 2 1 | 3 12 | (-) 146 | -0.004713 |
| 1 2 3 2 | 5 2 1 1 | 10 12 | (-) 153 | 0.005684 |
| 7 2 5 2 | 1 1 1 1 | 11 11 | (+) 141 | -0.004996 |
| 7 2 5 2 | 1 1 1 1 | 11 11 | (-) 141 | -0.008649 |
| 3 3 1 3 | 2 2 2 1 | 4 14 | (-) 173 | -0.004341 |
| 4 3 2 3 | 1 1 1 1 | 5 13 | (+) 161 | 0.003992 |
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | -0.014503 |
| 1 5 3 5 | 1 2 1 1 | 6 16 | (+) 201 | 0.006089 |
| 1 5 3 5 | 1 2 1 1 | 6 16 | (-) 201 | 0.013151 |
| 1 5 3 5 | 1 3 1 1 | 6 17 | (+) 214 | 0.003318 |
| 1 5 3 5 | 1 3 1 1 | 6 17 | (-) 214 | 0.003788 |
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.014693 |
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.006834 |
| 7 5 5 5 | 3 3 1 1 | 13 17 | (-) 221 | 0.003472 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (+) 233 | 0.003746 |
| 2 2 3 1 | 1 1 1 1 | 5 1 | (-) 265 | 0.003624 |
| 4 1 1 2 | 1 2 1 1 | 1 6 | (+) 296 | 0.005271 |
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.012281 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.006604 |
| 4 1 1 2 | 1 5 1 1 | 1 9 | (-) 317 | 0.005735 |
| 3 1 2 2 | 1 2 1 1 | 3 6 | (+) 298 | 0.004063 |
| 3 1 2 2 | 1 5 1 1 | 3 9 | (+) 319 | -0.005271 |
| 3 1 2 2 | 1 5 1 1 | 3 9 | (-) 319 | 0.006031 |
| 3 1 2 2 | 2 5 1 1 | 4 9 | (+) 320 | -0.003968 |
| 2 1 3 2 | 2 4 1 1 | 6 8 | (-) 315 | 0.003372 |
| 2 1 3 2 | 2 5 1 1 | 6 9 | (-) 322 | 0.005247 |
| 8 1 5 2 | 1 4 1 1 | 7 8 | (-) 316 | 0.003596 |
| 8 1 5 2 | 1 5 1 1 | 7 9 | (+) 323 | -0.009959 |
| 8 1 5 2 | 1 5 1 1 | 7 9 | (-) 323 | 0.011166 |
| 2 4 3 3 | 1 1 1 1 | 5 10 | (+) 328 | 0.003975 |
| 2 6 3 5 | 2 1 1 1 | 6 11 | (-) 336 | -0.003936 |
| 7 5 1 1 | 1 2 2 1 | 4 2 | (-) 370 | 0.007279 |
| 7 5 1 1 | 1 2 1 2 | 1 8 | (-) 457 | 0.004193 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.015099 |
| 7 5 1 1 | 1 2 2 2 | 4 8 | (-) 460 | 0.004807 |
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | -0.007302 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.010013 |
| 8 5 2 1 | 1 5 1 2 | 7 11 | (-) 508 | 0.004549 |
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.004798 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.011604 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (+) 437 | 0.009285 |
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.008221 |
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.011206 |
| 5 5 3 1 | 3 1 1 2 | 10 7 | (-) 451 | -0.005024 |
| 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.010937 |
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 528 | -0.010202 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.012008 |
| 3 5 5 1 | 1 3 1 2 | 14 9 | (-) 485 | 0.003671 |
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.004801 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.003646 |
| 7 6 1 2 | 2 3 2 1 | 5 15 | (+) 566 | 0.003351 |
| 5 6 3 2 | 3 3 1 1 | 10 15 | (-) 571 | 0.010387 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | (-) 574 | 0.009080 |
| 7 7 1 3 | 3 3 2 1 | 6 18 | (+) 612 | 0.003263 |
| 7 7 1 3 | 3 3 2 1 | 6 18 | (-) 612 | -0.005049 |
| 5 7 3 3 | 2 2 1 1 | 9 17 | (-) 600 | 0.004549 |
| 5 7 3 3 | 4 3 1 1 | 11 18 | (-) 617 | 0.006570 |
| 3 7 5 3 | 1 3 1 1 | 14 18 | (-) 620 | 0.006074 |
| 3 7 5 3 | 2 3 1 1 | 15 18 | (-) 621 | 0.003258 |
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.004153 |
| 7 1 1 5 | 3 4 1 1 | 3 22 | (-) 669 | -0.004607 |
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | -0.005366 |
| 8 1 2 5 | 1 3 1 1 | 7 21 | (-) 658 | -0.008332 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.015452 |
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.004470 |
| 5 1 3 5 | 4 5 1 1 | 11 23 | (-) 692 | 0.005033 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.014193 |
| 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.011262 |
| 7 6 2 1 | 3 3 1 2 | 5 6 | (+) 746 | 0.003884 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.009496 |
| 6 6 3 1 | 3 1 1 2 | 8 4 | (+) 731 | 0.003568 |
| 8 5 1 2 | 1 4 1 1 | 1 10 | (+) 778 | -0.010246 |
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.003672 |
| 8 5 1 2 | 1 6 2 1 | 2 12 | (+) 797 | 0.003250 |
| 7 5 2 2 | 1 4 1 1 | 3 10 | (+) 780 | 0.009063 |
| 7 5 2 2 | 3 4 1 1 | 5 10 | (+) 782 | 0.006072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.600
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0678047033 29.0564440416
2 1.0713892783 29.1539852913
3 1.5216021554 41.4049008644
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.204678399292007
@@ 4 2 -108.201093824210119
@@ 4 3 -107.750880947182679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1888 %
Double Excitation Contribution : 4.8112 %
||T1||/||T2|| : 4.4480
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 | 5 | | 0.689533 |
| 3 2 | 1 1 | 3 | | 0.689574 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.053770 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.055034 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.064126 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.063573 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.063572 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.055029 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.053766 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.064121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.195129
Printed all double excitations greater than 0.043869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6972 %
Double Excitation Contribution : 4.3028 %
||T1||/||T2|| : 4.7160
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 | 5 | | -0.691433 |
| 3 2 | 1 1 | 3 | | 0.691467 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.054013 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.055292 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.057591 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.055292 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.055289 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.055290 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.054010 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.057587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195650
Printed all double excitations greater than 0.041486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8303 %
Double Excitation Contribution : 94.1697 %
||T1||/||T2|| : 0.2488
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 | 5 | | 0.076792 |
| 2 3 | 2 1 | 6 | | 0.152466 |
| 3 2 | 1 1 | 3 | | 0.076797 |
| 3 2 | 2 1 | 4 | | 0.152472 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.446067 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520920 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.521470 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.445465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.048292
Printed all double excitations greater than 0.194082
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 5
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 1.0477277260 28.5101216997
2 1.0714994854 29.1569841772
3 1.5239654261 41.4692087325
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.224755376548273
@@ 4 2 -108.200983617177599
@@ 4 3 -107.748517676442816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9025 %
Double Excitation Contribution (+/-): 0.1666 % / 0.9309 %
||T1||/||T2|| : 9.4931
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 | 5 | | 0.702962 |
| 3 2 | 1 1 | 3 | | 0.702962 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.023550 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.022469 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.028744 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.026593 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.026592 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.022470 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.023549 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.028743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6891 %
Double Excitation Contribution (+/-): 0.1766 % / 1.1343 %
||T1||/||T2|| : 8.6767
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 | 5 | | 0.702178 |
| 3 2 | 1 1 | 3 | | -0.702177 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.023960 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.023720 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.032710 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.032430 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.032430 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.023720 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.023959 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.032709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.0204 %
Double Excitation Contribution (+/-): 0.0310 % / 81.9485 %
||T1||/||T2|| : 0.4688
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 | 5 | | 0.134329 |
| 2 3 | 2 1 | 6 | | 0.268378 |
| 3 2 | 1 1 | 3 | | -0.134373 |
| 3 2 | 2 1 | 4 | | -0.268472 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.371352 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.521126 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.521568 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.370476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.084901
Printed all double excitations greater than 0.181085
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4015552934 10.9268753698
2 0.6108924226 16.6232284233
3 0.8106687571 22.0594190154
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.870927809165110
@@ 5 2 -108.661590679913630
@@ 5 3 -108.461814345487625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1163 %
Double Excitation Contribution : 1.8837 %
||T1||/||T2|| : 7.2171
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 | 13 | | -0.696237 |
| 7 3 | 1 1 | 16 | | 0.696237 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.033280 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.031188 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031188 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033280 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.034710 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.031679 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.034710 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.031679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8572 %
Double Excitation Contribution : 2.1428 %
||T1||/||T2|| : 6.7578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 8 | | 0.202560 |
| 6 2 | 1 1 | 13 | | 0.666157 |
| 7 3 | 1 1 | 16 | | 0.666157 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.032934 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.031271 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031271 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032934 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.032512 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.035005 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.032512 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.035005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2648 %
Double Excitation Contribution : 4.7352 %
||T1||/||T2|| : 4.4853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.963156 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.060773 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.063260 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.095538 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.095538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043521
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2945610115 8.0154128579
2 0.3395466342 9.2395339200
3 0.7596041535 20.6698804682
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.977922091023856
@@ 5 2 -108.932936468366549
@@ 5 3 -108.512878949056230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5948 %
Double Excitation Contribution (+/-): 0.1325 % / 0.2727 %
||T1||/||T2|| : 15.6787
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 | 13 | | 0.696323 |
| 7 3 | 1 1 | 16 | | 0.696323 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003502 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002601 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002601 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003511 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003511 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003502 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005968 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005566 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005968 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005566 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003698 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004959 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002601 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002965 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002928 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002823 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.002643 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004925 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006728 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003907 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011854 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004807 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010227 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003203 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003080 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005060 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002674 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003155 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003698 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002928 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003907 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005166 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010227 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010306 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004959 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011854 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004807 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002601 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002965 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002823 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.002643 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004925 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006728 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010981 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003046 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003080 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003203 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003733 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004975 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003733 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005060 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.002674 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003155 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004975 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003397 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003876 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004849 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002779 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005050 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005050 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009095 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003205 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009095 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004342 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003391 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002810 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002642 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002912 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004058 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006512 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002935 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002874 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003548 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004402 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.002659 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008906 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002706 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003879 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007784 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002736 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008906 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002935 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003144 |
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002581 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008038 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003762 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003397 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003876 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004849 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009095 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002779 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005050 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009095 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003205 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004342 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003391 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002810 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005050 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002642 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002912 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002874 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004058 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006512 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008906 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002935 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003879 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007784 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002736 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003548 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004402 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002706 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.002659 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008906 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002935 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008038 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003144 |
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002581 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003762 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002928 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002928 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005166 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003046 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010306 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.002546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5731 %
Double Excitation Contribution (+/-): 0.1056 % / 0.3213 %
||T1||/||T2|| : 15.2723
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 | 13 | | 0.698557 |
| 7 3 | 1 1 | 16 | | -0.698557 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003101 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003610 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003610 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003101 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005788 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005805 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005788 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005805 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003780 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012113 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002892 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003113 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003215 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002857 |
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.002775 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005158 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006717 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003916 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012050 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004877 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005438 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003286 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012907 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003454 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004780 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002945 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003206 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003780 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003215 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003916 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009834 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005438 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006018 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012113 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012050 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.004877 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.002915 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.002892 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003113 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.002857 |
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.002775 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005158 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006717 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012907 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003329 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003454 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003286 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.002915 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003718 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004819 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003718 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004780 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002945 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003206 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004819 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003441 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003941 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004914 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002882 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004860 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009138 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003316 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003705 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004557 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003533 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002817 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002618 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002880 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004073 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006630 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002772 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003014 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003776 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003424 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004816 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.002827 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003835 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008618 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004877 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003873 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008733 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.002986 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003226 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003946 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003717 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002796 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003441 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003941 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004914 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003705 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002882 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004860 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009138 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003316 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004557 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003533 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002817 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.002618 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | 0.002880 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003014 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004877 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.004073 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006630 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003776 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008618 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002986 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003946 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002796 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003873 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008733 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003061 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003424 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004816 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.002827 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002772 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003835 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.003226 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003717 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004569 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004784 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002707 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004302 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004712 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004569 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004784 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002707 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009834 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003329 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.006018 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004302 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199573
Printed all double excitations greater than 0.002614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6064 %
Double Excitation Contribution (+/-): 0.4532 % / 0.9404 %
||T1||/||T2|| : 8.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.978147 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045640 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045640 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.033089 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.033089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.023610
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3489671402 9.4958789278
2 0.8778457209 23.8873971889
3 1.0742702073 29.2323793569
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.923515962379682
@@ 6 2 -108.394637381633572
@@ 6 3 -108.198212895222369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6245 %
Double Excitation Contribution : 4.3755 %
||T1||/||T2|| : 4.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.970052 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060500 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.117680 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2357 %
Double Excitation Contribution : 2.7643 %
||T1||/||T2|| : 5.9309
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 | 7 | | 0.974821 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.046852 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.033942 |
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.041009 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.054043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1785 %
Double Excitation Contribution : 10.8215 %
||T1||/||T2|| : 2.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | 0.285517 |
| 6 1 | 1 1 | 1 | | 0.873936 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.221477 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.132764 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.090452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188869
Printed all double excitations greater than 0.065792
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2981659695 8.1135087543
2 0.8382632856 22.8103043337
3 1.0423549710 28.3639215997
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.974317133053162
@@ 6 2 -108.434219816944804
@@ 6 3 -108.230128131524268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9065 %
Double Excitation Contribution (+/-): 0.3306 % / 0.7628 %
||T1||/||T2|| : 9.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.986082 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.021612 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034413 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046078 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3136 %
Double Excitation Contribution (+/-): 0.1684 % / 0.5181 %
||T1||/||T2|| : 12.0284
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 | 7 | | 0.956793 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.017844 |
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.018375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4405 %
Double Excitation Contribution (+/-): 0.2340 % / 1.3255 %
||T1||/||T2|| : 7.9450
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 | 7 | | 0.209269 |
| 6 1 | 1 1 | 1 | | 0.924690 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.057712 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.043217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024976
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3489671402 9.4958789278
2 0.8778457209 23.8873971889
3 1.0742702073 29.2323793569
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.923515962379682
@@ 7 2 -108.394637381633572
@@ 7 3 -108.198212895222369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6245 %
Double Excitation Contribution : 4.3755 %
||T1||/||T2|| : 4.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.970052 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060500 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094802 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.117680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2357 %
Double Excitation Contribution : 2.7643 %
||T1||/||T2|| : 5.9309
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 | 8 | | 0.974821 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.041009 |
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.046852 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.033942 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.054043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1785 %
Double Excitation Contribution : 10.8215 %
||T1||/||T2|| : 2.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | 0.285517 |
| 7 1 | 1 1 | 1 | | 0.873936 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.132764 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.221477 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.188869
Printed all double excitations greater than 0.065792
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2981659695 8.1135087543
2 0.8382632856 22.8103043337
3 1.0423549710 28.3639215997
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.974317133053162
@@ 7 2 -108.434219816944804
@@ 7 3 -108.230128131524268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9065 %
Double Excitation Contribution (+/-): 0.3306 % / 0.7628 %
||T1||/||T2|| : 9.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.986082 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.021612 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034327 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046078 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3136 %
Double Excitation Contribution (+/-): 0.1684 % / 0.5181 %
||T1||/||T2|| : 12.0284
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 | 8 | | 0.956793 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.017844 |
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.018375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4405 %
Double Excitation Contribution (+/-): 0.2340 % / 1.3255 %
||T1||/||T2|| : 7.9450
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 | 8 | | 0.209269 |
| 7 1 | 1 1 | 1 | | 0.924690 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.057712 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024976
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804511157 10.3526014831
2 0.4015547754 10.9268612736
3 1.2335899728 33.5676907075
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.892031986826566
@@ 8 2 -108.870928327192956
@@ 8 3 -108.038893129746342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5138 %
Double Excitation Contribution : 1.4862 %
||T1||/||T2|| : 8.1415
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 | 6 | | 0.696599 |
| 7 2 | 1 1 | 3 | | -0.696595 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006157 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006157 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.005061 |
| 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | 0.005061 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007191 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007191 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011480 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.011713 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011480 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.011713 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009628 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018152 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.016891 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015839 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020875 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009497 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.013302 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006759 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012672 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007455 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007455 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.013302 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006759 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009629 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015841 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020874 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018150 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.016892 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009496 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012671 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009665 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007484 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009665 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007484 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.006999 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008065 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010159 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019092 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005576 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010490 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019092 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009544 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.005813 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.010489 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005395 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007582 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005961 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005584 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009742 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.009742 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007582 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.018310 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.018310 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005961 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007650 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005584 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.006999 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008064 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010159 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005576 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010489 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.010490 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019092 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019092 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009548 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.005813 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005395 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007582 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005961 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005584 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.009742 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009742 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007582 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.018310 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005961 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005584 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.018311 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007650 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.008115 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.005977 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016912 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009496 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.005672 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013665 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009812 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.005917 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006549 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009628 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.006835 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.010881 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006289 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016282 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006898 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.005311 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009629 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.008114 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009497 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006899 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.006833 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006289 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.010882 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.005975 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.005672 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013664 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.005917 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006550 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016911 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016281 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.005311 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.004876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1162 %
Double Excitation Contribution : 1.8838 %
||T1||/||T2|| : 7.2170
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 | 6 | | 0.696244 |
| 7 2 | 1 1 | 3 | | 0.696231 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034717 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.031673 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034716 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.031676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198107
Printed all double excitations greater than 0.027450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3876 %
Double Excitation Contribution : 5.6124 %
||T1||/||T2|| : 4.1009
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 | 7 | | 0.683031 |
| 7 2 | 2 1 | 4 | | 0.682900 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.068144 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.081238 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.081227 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.068154 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.049804 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.059027 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.059033 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.049810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194307
Printed all double excitations greater than 0.047381
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3395467889 9.2395381303
2 0.3771133001 10.2617749010
3 1.2197801812 33.1919071610
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.932936313638010
@@ 8 2 -108.895369802401206
@@ 8 3 -108.052702921397241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5731 %
Double Excitation Contribution (+/-): 0.1056 % / 0.3213 %
||T1||/||T2|| : 15.2726
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 | 6 | | 0.698564 |
| 7 2 | 1 1 | 3 | | 0.698549 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003101 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003102 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003609 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003610 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005787 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005806 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005788 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005805 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003217 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.008053 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007740 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009436 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009250 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004731 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003139 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006491 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003602 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003329 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003602 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004731 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003139 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003216 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009834 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009434 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006018 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009250 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.008055 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007740 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006490 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004819 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003718 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004819 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003718 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003441 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003941 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004914 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009139 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002881 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003705 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003316 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004554 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003533 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002817 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004860 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002619 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.002881 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004072 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006630 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002986 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003947 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002796 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003014 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004877 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003776 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003424 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004815 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.002827 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004302 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003873 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.008733 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003060 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008618 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002772 |
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003226 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003717 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003834 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003441 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003941 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004913 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002881 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004860 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003705 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003316 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009138 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004557 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003532 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002816 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002619 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.002881 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003014 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004073 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006630 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003776 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002772 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003834 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004877 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003872 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.008733 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003060 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003423 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004814 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.002827 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008618 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002986 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002796 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003947 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004302 |
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003226 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003717 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003916 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.002891 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008333 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003779 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.002706 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004712 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.002857 |
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.002775 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005157 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006716 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004780 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.002945 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003206 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004569 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.004784 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004557 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003847 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003112 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006256 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003388 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003779 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002651 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004570 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.004785 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003915 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.002706 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004712 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009833 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006018 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003388 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004555 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003113 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003847 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.002891 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.002857 |
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.002775 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005157 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006716 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.002945 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003207 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008334 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003329 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006256 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002651 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199573
Printed all double excitations greater than 0.002613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4162 %
Double Excitation Contribution (+/-): 0.1308 % / 0.4529 %
||T1||/||T2|| : 13.0499
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 | 6 | | -0.699696 |
| 7 2 | 1 1 | 3 | | 0.699727 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.016997 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.015793 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.016998 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.015793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6418 %
Double Excitation Contribution (+/-): 0.2166 % / 1.1415 %
||T1||/||T2|| : 8.5223
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 | 7 | | 0.695691 |
| 7 2 | 2 1 | 4 | | 0.695700 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.028785 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.035320 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.035319 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.028786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198637
Printed all double excitations greater than 0.023308
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2724831025498560
Iter. 1: Coupled cluster CCSD energy : -109.2569966555122818
Iter. 2: Coupled cluster CCSD energy : -109.2654998597455034
Iter. 3: Coupled cluster CCSD energy : -109.2675884700417726
Iter. 4: Coupled cluster CCSD energy : -109.2682275442520847
Iter. 5: Coupled cluster CCSD energy : -109.2683144305032386
Iter. 6: Coupled cluster CCSD energy : -109.2683225360173367
Iter. 7: Coupled cluster CCSD energy : -109.2683249881567917
Iter. 8: Coupled cluster CCSD energy : -109.2683248642850060
Iter. 9: Coupled cluster CCSD energy : -109.2683248418019417
Iter. 10: Coupled cluster CCSD energy : -109.2683248190899690
Iter. 11: Coupled cluster CCSD energy : -109.2683248221221959
CCSD energy converged to within 0.10D-07 is -109.268324822122
Final 2-norm of the CC vector function: 1.27961118D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2724831025
Total CCSD energy: -109.2683248221
+--------------------------------------------+
! 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: 1001
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 0.7245563861 19.7161822040
2 0.8106582034 22.0591318366
3 0.9032643136 24.5790722819
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.543768436021736
@@ 1 2 -108.457666618687369
@@ 1 3 -108.365060508473078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0572 %
Double Excitation Contribution : 98.9428 %
||T1||/||T2|| : 0.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.022504 |
| 2 2 | 1 1 | 11 | | 0.056431 |
| 2 2 | 2 1 | 12 | | -0.022040 |
| 3 3 | 1 1 | 13 | | 0.056429 |
| 3 3 | 2 1 | 14 | | -0.022039 |
| 5 5 | 1 1 | 15 | | -0.050037 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376755 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376751 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.777336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.020564
Printed all double excitations greater than 0.198940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1298 %
Double Excitation Contribution : 95.8702 %
||T1||/||T2|| : 0.2075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.089703 |
| 5 5 | 1 1 | 15 | | -0.175434 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.262622 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.262617 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.613722 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.613713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.040644
Printed all double excitations greater than 0.195827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7614 %
Double Excitation Contribution : 92.2386 %
||T1||/||T2|| : 0.2901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.102896 |
| 3 3 | 1 1 | 13 | | 0.103012 |
| 5 5 | 1 1 | 15 | | -0.224997 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.267617 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.249973 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.267849 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.529908 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.274437 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.529968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.055719
Printed all double excitations greater than 0.192082
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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 0.8757214881 23.8295938734
2 0.9158521503 24.9216047420
3 0.9699388977 26.3933800049
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.392603334031094
@@ 1 2 -108.352472671798395
@@ 1 3 -108.298385924444204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8896 %
Double Excitation Contribution (+/-): 0.2953 % / 1.8151 %
||T1||/||T2|| : 6.8105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.258566 |
| 1 1 | 2 2 | 7 | | 0.333637 |
| 5 5 | 1 1 | 15 | | 0.869458 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.050962 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.050962 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.035222 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.052253 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.052253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.4471 %
Double Excitation Contribution (+/-): 52.4703 % / 2.0827 %
||T1||/||T2|| : 0.9127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.171440 |
| 2 2 | 1 1 | 11 | | -0.424148 |
| 3 3 | 1 1 | 13 | | -0.424091 |
| 5 5 | 1 1 | 15 | | 0.222991 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.706724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.134829
Printed all double excitations greater than 0.147720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8433 %
Double Excitation Contribution (+/-): 0.9091 % / 1.2476 %
||T1||/||T2|| : 6.7355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.774535 |
| 1 1 | 2 2 | 7 | | 0.504714 |
| 2 2 | 1 1 | 11 | | 0.222324 |
| 3 3 | 1 1 | 13 | | 0.222336 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.077242 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.043041 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.043041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029371
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.5106235155 13.8947726679
2 0.8054682139 21.9179050364
3 0.8674400216 23.6042437072
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.757701306585020
@@ 2 2 -108.462856608258718
@@ 2 3 -108.400884800508194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5529 %
Double Excitation Contribution : 16.4471 %
||T1||/||T2|| : 2.2539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.906105 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.293471 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.153599 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.137601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.182814
Printed all double excitations greater than 0.081110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7314 %
Double Excitation Contribution : 90.2686 %
||T1||/||T2|| : 0.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.090944 |
| 6 5 | 1 1 | 11 | | 0.294017 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.577954 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.199721 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.679594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.062390
Printed all double excitations greater than 0.190020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1087 %
Double Excitation Contribution : 97.8913 %
||T1||/||T2|| : 0.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.055257 |
| 2 1 | 1 2 | 3 | | -0.089685 |
| 6 5 | 1 1 | 11 | | 0.093324 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444175 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.208175 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.816879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.029043
Printed all double excitations greater than 0.197880
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4211030519 11.4587969363
2 0.7224483397 19.6588193446
3 0.7936625623 21.5966569153
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.847221770255501
@@ 2 2 -108.545876482378290
@@ 2 3 -108.474662259842390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.2311 % / 1.8794 %
||T1||/||T2|| : 6.8104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.979909 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030324 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045220 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035011 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.084216 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.043964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4538 %
Double Excitation Contribution (+/-): 16.9137 % / 80.6325 %
||T1||/||T2|| : 0.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.033767 |
| 2 1 | 1 2 | 3 | | 0.130507 |
| 2 1 | 2 2 | 4 | | -0.041433 |
| 4 3 | 1 1 | 10 | | 0.033767 |
| 6 5 | 1 1 | 11 | | 0.049435 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.582664 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.399523 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.642681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.031329
Printed all double excitations greater than 0.197531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7265 %
Double Excitation Contribution (+/-): 38.3400 % / 57.9335 %
||T1||/||T2|| : 0.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.187248 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.602206 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.567425 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.468382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.038608
Printed all double excitations greater than 0.196238
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.5106235155 13.8947726679
2 0.8054682139 21.9179050364
3 0.8674400216 23.6042437072
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.757701306585020
@@ 3 2 -108.462856608258718
@@ 3 3 -108.400884800508194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5529 %
Double Excitation Contribution : 16.4471 %
||T1||/||T2|| : 2.2539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.906105 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.153599 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.293471 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.137601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.182814
Printed all double excitations greater than 0.081110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7314 %
Double Excitation Contribution : 90.2686 %
||T1||/||T2|| : 0.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.090944 |
| 7 5 | 1 1 | 11 | | 0.294017 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.577954 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.679594 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.199721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.062390
Printed all double excitations greater than 0.190020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1087 %
Double Excitation Contribution : 97.8913 %
||T1||/||T2|| : 0.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.055257 |
| 3 1 | 1 2 | 3 | | -0.089685 |
| 7 5 | 1 1 | 11 | | 0.093324 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.208175 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444175 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.816879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.029043
Printed all double excitations greater than 0.197880
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4211030519 11.4587969363
2 0.7224483397 19.6588193446
3 0.7936625623 21.5966569153
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.847221770255501
@@ 3 2 -108.545876482378290
@@ 3 3 -108.474662259842390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8895 %
Double Excitation Contribution (+/-): 0.2311 % / 1.8794 %
||T1||/||T2|| : 6.8104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.979909 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030324 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.084216 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045220 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035011 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.043964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197878
Printed all double excitations greater than 0.029055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4538 %
Double Excitation Contribution (+/-): 16.9137 % / 80.6325 %
||T1||/||T2|| : 0.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.033767 |
| 3 1 | 1 2 | 3 | | 0.130507 |
| 3 1 | 2 2 | 4 | | -0.041433 |
| 4 2 | 1 1 | 5 | | 0.033767 |
| 7 5 | 1 1 | 11 | | 0.049435 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.582664 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.399523 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.642681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.031329
Printed all double excitations greater than 0.197531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7265 %
Double Excitation Contribution (+/-): 38.3400 % / 57.9335 %
||T1||/||T2|| : 0.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.187248 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.567425 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.602206 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.468382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.038608
Printed all double excitations greater than 0.196238
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7908642028 21.5205096815
2 0.7958770065 21.6569150076
3 0.8783979384 23.9024237923
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.477460619276357
@@ 4 2 -108.472447815626182
@@ 4 3 -108.389926883674889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2634 %
Double Excitation Contribution : 99.7366 %
||T1||/||T2|| : 0.0514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.045217 |
| 8 5 | 1 1 | 7 | | -0.022513 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.380441 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.903983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.010265
Printed all double excitations greater than 0.199736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.489821 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.489822 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.489821 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.489822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1865 %
Double Excitation Contribution : 98.8135 %
||T1||/||T2|| : 0.1096
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 | 5 | | 0.074337 |
| 3 2 | 1 1 | 3 | | 0.074337 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.356714 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.588839 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.588840 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.356715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.021785
Printed all double excitations greater than 0.198810
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7254162107 19.7395792213
2 0.7619666069 20.7341660968
3 0.7839017788 21.3310524865
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.542908611427976
@@ 4 2 -108.506358215174970
@@ 4 3 -108.484423043295308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3957 %
Double Excitation Contribution (+/-): 0.0574 % / 99.5469 %
||T1||/||T2|| : 0.0630
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 | 5 | | 0.042930 |
| 3 2 | 1 1 | 3 | | 0.042930 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.473284 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.499685 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.499685 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.473284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.012580
Printed all double excitations greater than 0.199604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0016 %
Double Excitation Contribution (+/-): 0.5863 % / 99.4121 %
||T1||/||T2|| : 0.0040
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 | 5 | | -0.002660 |
| 2 3 | 2 1 | 6 | | -0.000899 |
| 3 2 | 1 1 | 3 | | 0.002660 |
| 3 2 | 2 1 | 4 | | 0.000899 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.369622 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.902365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.000794
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5234 %
Double Excitation Contribution (+/-): 0.1573 % / 98.3193 %
||T1||/||T2|| : 0.1244
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 | 5 | | 0.083594 |
| 2 3 | 2 1 | 6 | | -0.025080 |
| 3 2 | 1 1 | 3 | | -0.083594 |
| 3 2 | 2 1 | 4 | | 0.025080 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.452566 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.512327 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.512327 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.452566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.024685
Printed all double excitations greater than 0.198471
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.3882506435 10.5648374293
2 0.6133791780 16.6908964784
3 0.8142620089 22.1571963723
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.880074178648556
@@ 5 2 -108.654945644141705
@@ 5 3 -108.454062813202299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7154 %
Double Excitation Contribution : 3.2846 %
||T1||/||T2|| : 5.4263
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 | 13 | | -0.690827 |
| 7 3 | 1 1 | 16 | | 0.690827 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039056 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039650 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039650 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039056 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.062003 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.045658 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062003 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.045658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0839 %
Double Excitation Contribution : 2.9161 %
||T1||/||T2|| : 5.7700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 8 | | 0.214303 |
| 6 2 | 1 1 | 13 | | 0.659503 |
| 7 3 | 1 1 | 16 | | 0.659503 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.047149 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.049879 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.047149 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7506 %
Double Excitation Contribution : 6.2494 %
||T1||/||T2|| : 3.8732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.952694 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.078433 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.061834 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089941 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089941 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061845 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051884 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061845 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193650
Printed all double excitations greater than 0.049997
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 0.2763920608 7.5210105583
2 0.3276420972 8.9155949901
3 0.7533054601 20.4984843020
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.991932761346632
@@ 5 2 -108.940682724929331
@@ 5 3 -108.515019362029335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5110 %
Double Excitation Contribution (+/-): 0.1319 % / 0.3570 %
||T1||/||T2|| : 14.2659
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 | 13 | | 0.695782 |
| 7 3 | 1 1 | 16 | | 0.695782 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004044 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002848 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002848 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003781 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003781 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004044 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006169 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005668 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006169 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005668 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003538 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003288 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002901 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002886 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005645 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008043 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003863 |
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002859 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009080 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007075 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005885 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003524 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003561 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003538 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002886 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003863 |
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002859 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005377 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007075 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010366 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009080 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003288 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002901 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005645 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008043 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010903 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004017 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005549 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004017 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005885 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003524 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003561 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005549 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003788 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004510 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005735 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003093 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002952 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006856 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003258 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006856 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.010903 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003829 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010903 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005345 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002916 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003392 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003957 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002938 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.002923 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004290 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003359 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003561 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006321 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003292 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002934 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005361 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004028 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011057 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003026 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012700 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003287 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004084 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011057 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003292 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002869 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.007995 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004979 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003788 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004510 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005735 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010903 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003093 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004290 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006856 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003258 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002952 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.010903 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003829 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005345 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.002916 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003392 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003957 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006856 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.002923 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002938 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003359 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002934 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003561 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006321 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011057 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003292 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012700 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003287 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004084 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004002 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005361 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003026 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004028 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011057 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003292 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007995 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002869 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004979 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002886 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002886 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005377 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010366 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199510
Printed all double excitations greater than 0.002797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4719 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4450 %
||T1||/||T2|| : 13.7242
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 | 13 | | 0.697944 |
| 7 3 | 1 1 | 16 | | -0.697944 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003728 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002926 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.002926 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004115 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004115 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003728 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006027 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005744 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006027 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005744 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004104 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013829 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003078 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003903 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003291 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003174 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008020 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004402 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008722 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008568 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014283 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003447 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005553 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003741 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003679 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004104 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003174 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004402 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005465 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008568 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003680 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013829 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.008722 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003078 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003903 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003291 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005447 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008020 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014283 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003447 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003901 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005424 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003901 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005553 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003741 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003679 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005424 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003895 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004588 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005703 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003064 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003077 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006708 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003276 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011120 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003893 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003714 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005228 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003081 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003719 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004011 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002917 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004439 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003284 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003193 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006179 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003156 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002986 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004488 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003646 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005632 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004165 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003817 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010857 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005912 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013286 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003293 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004156 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003492 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004159 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004902 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002958 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003895 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004588 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005703 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003714 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003064 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004439 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006708 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003276 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003077 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011120 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003893 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005228 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003081 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003719 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004011 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002917 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003284 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.002986 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005912 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003193 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006179 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004488 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010857 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003492 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004159 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002958 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.013286 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003293 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004156 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003646 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005632 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004165 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003156 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003817 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004902 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004766 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006385 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003052 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003850 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004276 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004290 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006847 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004766 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006385 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003052 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003850 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005465 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004276 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003680 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004290 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006847 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0330 %
Double Excitation Contribution (+/-): 0.2647 % / 2.7022 %
||T1||/||T2|| : 5.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.965910 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.084024 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.084024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034450
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.3469718234 9.4415835965
2 0.8549590905 23.2646202962
3 0.9099880879 24.7620354864
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.921352998723762
@@ 6 2 -108.413365731592094
@@ 6 3 -108.358336734220742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1705 %
Double Excitation Contribution : 5.8295 %
||T1||/||T2|| : 4.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.962521 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055352 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.152939 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094654 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2551 %
Double Excitation Contribution : 11.7449 %
||T1||/||T2|| : 2.7412
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 | 7 | | 0.902096 |
| 6 1 | 1 1 | 1 | | 0.215572 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.229893 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.071977 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.105324 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.098947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.187888
Printed all double excitations greater than 0.068542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.3342 %
Double Excitation Contribution : 56.6658 %
||T1||/||T2|| : 0.8745
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 | 7 | | -0.342539 |
| 6 1 | 1 1 | 1 | | 0.535559 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524250 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.179750 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.449683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.131657
Printed all double excitations greater than 0.150553
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.2946326964 8.0173635017
2 0.8196807536 22.3046479160
3 0.8610738844 23.4310123017
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.973692125755335
@@ 6 2 -108.448644068511186
@@ 6 3 -108.407250937718970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.2307 % / 0.9895 %
||T1||/||T2|| : 8.9976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.984802 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033350 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054957 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029714 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6605 %
Double Excitation Contribution (+/-): 0.2410 % / 2.0984 %
||T1||/||T2|| : 6.4610
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 | 7 | | 0.948781 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.088672 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.065978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9327 %
Double Excitation Contribution (+/-): 10.9015 % / 62.1658 %
||T1||/||T2|| : 0.6071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 14 | | -0.119210 |
| 5 2 | 1 1 | 7 | | -0.132081 |
| 6 1 | 1 1 | 1 | | 0.472280 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.446880 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.319504 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.103793
Printed all double excitations greater than 0.170959
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.3469718234 9.4415835965
2 0.8549590905 23.2646202962
3 0.9099880879 24.7620354864
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.921352998723762
@@ 7 2 -108.413365731592094
@@ 7 3 -108.358336734220742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1705 %
Double Excitation Contribution : 5.8295 %
||T1||/||T2|| : 4.0192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.962521 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055352 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094654 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.152939 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194083
Printed all double excitations greater than 0.048289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2551 %
Double Excitation Contribution : 11.7449 %
||T1||/||T2|| : 2.7412
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 | 8 | | 0.902096 |
| 7 1 | 1 1 | 1 | | 0.215572 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.229893 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.071977 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.098947 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.105324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.187888
Printed all double excitations greater than 0.068542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.3342 %
Double Excitation Contribution : 56.6658 %
||T1||/||T2|| : 0.8745
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 | 8 | | -0.342539 |
| 7 1 | 1 1 | 1 | | 0.535559 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.179750 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524250 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.449683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.131657
Printed all double excitations greater than 0.150553
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.2946326964 8.0173635017
2 0.8196807536 22.3046479160
3 0.8610738844 23.4310123017
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.973692125755335
@@ 7 2 -108.448644068511186
@@ 7 3 -108.407250937718970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7798 %
Double Excitation Contribution (+/-): 0.2307 % / 0.9895 %
||T1||/||T2|| : 8.9976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.984802 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029714 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054957 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033350 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6605 %
Double Excitation Contribution (+/-): 0.2410 % / 2.0984 %
||T1||/||T2|| : 6.4610
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 | 8 | | 0.948781 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.088672 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.065978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9327 %
Double Excitation Contribution (+/-): 10.9015 % / 62.1658 %
||T1||/||T2|| : 0.6071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 14 | | -0.119210 |
| 5 3 | 1 1 | 8 | | -0.132081 |
| 7 1 | 1 1 | 1 | | 0.472280 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.319504 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.446880 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.103793
Printed all double excitations greater than 0.170959
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 0.3719685984 10.1217804449
2 0.3882500523 10.5648213439
3 1.0328647211 28.1056787631
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.896356223728873
@@ 8 2 -108.880074769777707
@@ 8 3 -108.235460101011611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9463 %
Double Excitation Contribution : 2.0537 %
||T1||/||T2|| : 6.9060
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 | 6 | | 0.694296 |
| 7 2 | 1 1 | 3 | | -0.694295 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006841 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006840 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007683 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007682 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011467 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.011073 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011467 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.011073 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012366 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.007786 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.020826 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015932 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.017160 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021655 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013826 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015817 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005994 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014406 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006844 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006844 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015817 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005994 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012366 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.007786 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.017160 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021655 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.020826 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015932 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013826 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014406 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.010403 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007525 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.010403 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007525 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007629 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009426 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011111 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021666 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006845 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013535 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021666 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009992 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006213 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008058 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013535 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006892 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009141 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006656 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005799 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011887 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011887 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009141 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022299 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022299 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006656 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010350 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005799 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007629 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009426 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011111 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006845 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013535 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013535 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021666 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021666 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009992 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006213 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008058 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006892 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009141 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006656 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005799 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011887 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011887 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009141 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022299 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006656 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005799 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022299 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010350 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.009330 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006651 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007266 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020568 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007786 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013826 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015801 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011126 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007011 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007361 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012366 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018378 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.005879 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006540 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019158 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.012655 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012366 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.009330 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007786 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013826 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.005879 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.012655 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006540 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018378 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006651 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007266 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015802 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007011 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007361 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020568 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019158 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.005732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7152 %
Double Excitation Contribution : 3.2848 %
||T1||/||T2|| : 5.4262
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 | 6 | | 0.690833 |
| 7 2 | 1 1 | 3 | | 0.690823 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062017 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.045657 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062016 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.045657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
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 | 6 | | 0.010917 |
| 7 2 | 1 1 | 3 | | -0.010916 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.684260 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.684256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.003098
Printed all double excitations greater than 0.199976
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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 0.3276416171 8.9155819265
2 0.3617834304 9.8446279263
3 0.8522901400 23.1919944585
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.940683205006934
@@ 8 2 -108.906541391688251
@@ 8 3 -108.416034682100417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4719 %
Double Excitation Contribution (+/-): 0.0831 % / 0.4450 %
||T1||/||T2|| : 13.7242
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 | 6 | | 0.697944 |
| 7 2 | 1 1 | 3 | | 0.697942 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003728 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003728 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002926 |
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002926 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004115 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004115 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006026 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005744 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006026 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005745 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003173 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006808 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006920 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010483 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008774 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004440 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007597 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003282 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003282 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004440 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003173 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005465 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010482 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003680 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008774 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006808 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006920 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007597 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005424 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003902 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005423 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003902 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003895 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004588 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005703 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011121 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003064 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004440 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003276 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003078 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003713 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003892 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005223 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003080 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003719 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004013 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006708 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002918 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003284 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003192 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006179 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003492 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004159 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002958 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002987 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005913 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004489 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003648 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.005630 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004165 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004290 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013283 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003293 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004155 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010857 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003157 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004901 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003817 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003895 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004588 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005703 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003064 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003078 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003276 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006708 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003713 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003892 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011121 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005223 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003080 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003719 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004013 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002917 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004440 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003284 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002987 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003192 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006179 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004489 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003156 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003817 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005913 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013282 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003293 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004155 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003648 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.005630 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004165 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010857 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003492 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002958 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004159 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004290 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004901 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.004397 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003068 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003902 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010081 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004103 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003053 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003852 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006847 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005447 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008022 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005556 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003741 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003680 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004766 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006386 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006304 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003292 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006448 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005664 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004103 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004766 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006386 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.004398 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003053 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003852 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006847 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005466 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003680 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005664 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003292 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006303 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003069 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003902 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005447 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008022 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003741 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003680 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010081 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006448 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.1049 % / 0.8126 %
||T1||/||T2|| : 10.3920
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 | 6 | | -0.698149 |
| 7 2 | 1 1 | 3 | | 0.698150 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.031264 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.023093 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.031264 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.023093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4457 %
Double Excitation Contribution (+/-): 0.3536 % / 98.2007 %
||T1||/||T2|| : 0.1211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.067077 |
| 8 1 | 1 2 | 2 | | 0.099574 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690036 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.024047
Printed all double excitations greater than 0.198549
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2683248221221959
Iter. 1: Coupled cluster CC3 energy : -109.2824197697003115
Iter. 2: Coupled cluster CC3 energy : -109.2810569176523927
Iter. 3: Coupled cluster CC3 energy : -109.2815277338653885
Iter. 4: Coupled cluster CC3 energy : -109.2815567972615867
Iter. 5: Coupled cluster CC3 energy : -109.2815623756114860
Iter. 6: Coupled cluster CC3 energy : -109.2815666362063070
Iter. 7: Coupled cluster CC3 energy : -109.2815679383857344
Iter. 8: Coupled cluster CC3 energy : -109.2815682442782190
Iter. 9: Coupled cluster CC3 energy : -109.2815682604158809
Iter. 10: Coupled cluster CC3 energy : -109.2815682651271203
CC3 energy converged to within 0.10D-07 is -109.281568265127
Final 2-norm of the CC vector function: 1.33607870D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2683248221
Total CC3 energy: -109.2815682651
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.903264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6509969684 17.7145286256
2 0.7228000246 19.6683891773
3 0.8246159389 22.4389411387
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.630571296767272
@@ 1 2 -108.558768240491361
@@ 1 3 -108.456952326240440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6456 %
Double Excitation Contribution : 99.3544 %
||T1||/||T2|| : 0.0806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.022609 |
| 2 2 | 1 1 | 11 | | 0.045836 |
| 2 2 | 2 1 | 12 | | -0.019423 |
| 3 3 | 1 1 | 13 | | 0.045835 |
| 3 3 | 2 1 | 14 | | -0.019423 |
| 5 5 | 1 1 | 15 | | -0.030721 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371717 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371715 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016070
Printed all double excitations greater than 0.199353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2527 %
Double Excitation Contribution : 98.7473 %
||T1||/||T2|| : 0.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.059838 |
| 5 5 | 1 1 | 15 | | -0.089157 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.220990 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.220986 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.636740 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.636730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.022385
Printed all double excitations greater than 0.198743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7001 %
Double Excitation Contribution : 98.2999 %
||T1||/||T2|| : 0.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.049527 |
| 3 3 | 1 1 | 13 | | 0.049609 |
| 5 5 | 1 1 | 15 | | -0.104470 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.267245 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.289185 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.267520 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.541468 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.259034 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.541516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.026078
Printed all double excitations greater than 0.198293
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.652865 17.765369
2 0.697348 18.975809
3 0.725401 19.739160
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.725401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655100 17.826171
2 0.700628 19.065064
3 0.728449 19.822103
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.728449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655037 17.824458
2 0.700531 19.062417
3 0.728359 19.819654
Converged root to diff. 0.000090 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.553209346009595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6607 %
Double Excitation Contribution : 99.3393 %
||T1||/||T2|| : 0.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.022495 |
| 2 2 | 1 1 | 11 | | 0.046293 |
| 2 2 | 2 1 | 12 | | -0.019549 |
| 3 3 | 1 1 | 13 | | 0.046292 |
| 3 3 | 2 1 | 14 | | -0.019549 |
| 5 5 | 1 1 | 15 | | -0.031638 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371681 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371679 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016257
Printed all double excitations greater than 0.199338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3616 %
Double Excitation Contribution : 99.6384 %
||T1||/||T2|| : 0.0602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.053944 |
| 5 5 | 4 1 | 18 | | 0.024242 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.224976 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.224976 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.642398 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.642399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.012027
Printed all double excitations greater than 0.199638
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3670 %
Double Excitation Contribution : 98.6330 %
||T1||/||T2|| : 0.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | 0.061964 |
| 5 5 | 1 1 | 15 | | -0.093618 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.226303 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.226302 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.635438 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.635438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.023384
Printed all double excitations greater than 0.198628
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= 0.700531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655641 17.840894
2 0.701411 19.086371
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= 0.701411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655623 17.840411
2 0.701384 19.085631
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.580184213069273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6632 %
Double Excitation Contribution : 99.3368 %
||T1||/||T2|| : 0.0817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.022525 |
| 2 2 | 1 1 | 11 | | 0.046371 |
| 2 2 | 2 1 | 12 | | -0.019568 |
| 3 3 | 1 1 | 13 | | 0.046371 |
| 3 3 | 2 1 | 14 | | -0.019568 |
| 5 5 | 1 1 | 15 | | -0.031739 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371692 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371691 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016287
Printed all double excitations greater than 0.199336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3629 %
Double Excitation Contribution : 99.6371 %
||T1||/||T2|| : 0.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.054012 |
| 5 5 | 4 1 | 18 | | 0.024327 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.225651 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.225651 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.642189 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.642190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.012048
Printed all double excitations greater than 0.199637
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656591 17.866760
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656572 17.866242
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.624995920367596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6671 %
Double Excitation Contribution : 99.3329 %
||T1||/||T2|| : 0.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.022479 |
| 2 2 | 1 1 | 11 | | 0.046479 |
| 2 2 | 2 1 | 12 | | -0.019596 |
| 3 3 | 1 1 | 13 | | 0.046479 |
| 3 3 | 2 1 | 14 | | -0.019596 |
| 5 5 | 1 1 | 15 | | -0.032007 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371660 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371660 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.016335
Printed all double excitations greater than 0.199332
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.969939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6536042032 17.7854750938
2 0.8301475515 22.5894639754
3 0.8723734413 23.7384888845
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.627964061954856
@@ 1 2 -108.451420713606140
@@ 1 3 -108.409194823874813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2574 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6861 %
||T1||/||T2|| : 0.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.034234 |
| 2 2 | 2 1 | 12 | | -0.010481 |
| 3 3 | 1 1 | 13 | | -0.034236 |
| 3 3 | 2 1 | 14 | | 0.010480 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.010147
Printed all double excitations greater than 0.199742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9642 %
Double Excitation Contribution (+/-): 84.6331 % / 3.4028 %
||T1||/||T2|| : 0.3686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.209940 |
| 3 3 | 1 1 | 13 | | -0.209927 |
| 5 5 | 1 1 | 15 | | -0.132894 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.901489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.069179
Printed all double excitations greater than 0.187655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8599 %
Double Excitation Contribution (+/-): 0.4754 % / 2.6647 %
||T1||/||T2|| : 5.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.265397 |
| 1 1 | 2 2 | 7 | | 0.331538 |
| 5 5 | 1 1 | 15 | | 0.870409 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060847 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060847 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.048834 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.072107 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.072108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035441
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.872373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655890 17.847672
2 0.833054 22.668562
3 0.872589 23.744361
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.872589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.655885 17.847538
2 0.833049 22.668422
3 0.872589 23.744363
Converged root to diff. -0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.408978939780482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2605 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6830 %
||T1||/||T2|| : 0.0511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.034458 |
| 2 2 | 2 1 | 12 | | -0.010477 |
| 3 3 | 1 1 | 13 | | -0.034458 |
| 3 3 | 2 1 | 14 | | 0.010477 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.010208
Printed all double excitations greater than 0.199739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9188 %
Double Excitation Contribution (+/-): 83.7011 % / 3.3801 %
||T1||/||T2|| : 0.3852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.217528 |
| 3 3 | 1 1 | 13 | | -0.217514 |
| 5 5 | 1 1 | 15 | | -0.141322 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.896460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.071885
Printed all double excitations greater than 0.186635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8731 %
Double Excitation Contribution (+/-): 0.5029 % / 2.6241 %
||T1||/||T2|| : 5.5660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.265290 |
| 1 1 | 2 2 | 7 | | 0.331396 |
| 5 5 | 1 1 | 15 | | 0.870832 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060185 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060185 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.051420 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.071357 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.071357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196848
Printed all double excitations greater than 0.035366
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= 0.833049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656774 17.871729
2 0.834167 22.698829
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= 0.834167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.656749 17.871054
2 0.834140 22.698107
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.447428141088253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2625 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6810 %
||T1||/||T2|| : 0.0513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.034602 |
| 2 2 | 2 1 | 12 | | -0.010482 |
| 3 3 | 1 1 | 13 | | -0.034602 |
| 3 3 | 2 1 | 14 | | 0.010482 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.010247
Printed all double excitations greater than 0.199737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3021 %
Double Excitation Contribution (+/-): 83.3276 % / 3.3703 %
||T1||/||T2|| : 0.3917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.220421 |
| 3 3 | 1 1 | 13 | | -0.220409 |
| 5 5 | 1 1 | 15 | | -0.144721 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.894432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.072944
Printed all double excitations greater than 0.186223
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.656749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660491 17.972866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660416 17.970827
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.621152515644638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2687 %
Double Excitation Contribution (+/-): 0.0564 % / 99.6749 %
||T1||/||T2|| : 0.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.035039 |
| 2 2 | 2 1 | 12 | | -0.010491 |
| 3 3 | 1 1 | 13 | | -0.035039 |
| 3 3 | 2 1 | 14 | | 0.010491 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.010367
Printed all double excitations greater than 0.199731
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.867440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4994128523 13.5897150034
2 0.7139206545 19.4267692239
3 0.7777736409 21.1642973717
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.782155412823442
@@ 2 2 -108.567647610669354
@@ 2 3 -108.503794624197880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8208 %
Double Excitation Contribution : 26.1792 %
||T1||/||T2|| : 1.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.851098 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.380446 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.195956 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.196173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.171838
Printed all double excitations greater than 0.102331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8666 %
Double Excitation Contribution : 84.1334 %
||T1||/||T2|| : 0.4343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.390169 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.494921 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.244617 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.079666
Printed all double excitations greater than 0.183449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5405 %
Double Excitation Contribution : 98.4595 %
||T1||/||T2|| : 0.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.029472 |
| 2 1 | 1 2 | 3 | | -0.050935 |
| 6 5 | 1 1 | 11 | | 0.105482 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.450002 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.229990 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.820254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.024823
Printed all double excitations greater than 0.198454
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.777774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499923 13.603600
2 0.716735 19.503345
3 0.780528 21.239238
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.780528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499908 13.603180
2 0.716664 19.501424
3 0.780446 21.237017
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.501122227230127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2503 %
Double Excitation Contribution : 25.7497 %
||T1||/||T2|| : 1.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.853609 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.377010 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194183 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.194016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172337
Printed all double excitations greater than 0.101488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5330 %
Double Excitation Contribution : 84.4670 %
||T1||/||T2|| : 0.4288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.385813 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.498825 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243584 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.078824
Printed all double excitations greater than 0.183812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5508 %
Double Excitation Contribution : 98.4492 %
||T1||/||T2|| : 0.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | -0.030211 |
| 2 1 | 1 2 | 3 | | -0.051774 |
| 6 5 | 1 1 | 11 | | 0.105303 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.450437 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.229237 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.820001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.024906
Printed all double excitations greater than 0.198443
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= 0.716664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500253 13.612572
2 0.718561 19.553040
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= 0.718561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500242 13.612290
2 0.718508 19.551585
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.563060732558810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5321 %
Double Excitation Contribution : 25.4679 %
||T1||/||T2|| : 1.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.855251 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.374751 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.193049 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.192518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172664
Printed all double excitations greater than 0.100931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3113 %
Double Excitation Contribution : 84.6887 %
||T1||/||T2|| : 0.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.382893 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.501161 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243178 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.078259
Printed all double excitations greater than 0.184053
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501322 13.641677
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501318 13.641547
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.780250639475057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3989 %
Double Excitation Contribution : 24.6011 %
||T1||/||T2|| : 1.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.860284 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.367646 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.189589 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.187914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.173665
Printed all double excitations greater than 0.099199
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.793663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4192413723 11.4081380578
2 0.6340009024 17.2520421447
3 0.6923270544 18.8391774774
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.862326892846468
@@ 2 2 -108.647567362724303
@@ 2 3 -108.589241210683639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9494 %
Double Excitation Contribution (+/-): 0.2884 % / 2.7622 %
||T1||/||T2|| : 5.6374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.975068 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051125 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041420 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.110430 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.062864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7102 %
Double Excitation Contribution (+/-): 21.3342 % / 76.9557 %
||T1||/||T2|| : 0.1319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.030361 |
| 2 1 | 1 2 | 3 | | 0.096358 |
| 2 1 | 2 2 | 4 | | -0.036936 |
| 4 3 | 1 1 | 10 | | 0.030361 |
| 6 5 | 1 1 | 11 | | 0.063758 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.586154 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.450769 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.604551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.026155
Printed all double excitations greater than 0.198282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7372 %
Double Excitation Contribution (+/-): 35.6980 % / 57.5648 %
||T1||/||T2|| : 0.2688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.255761 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584128 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.527123 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.517748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.051912
Printed all double excitations greater than 0.193145
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419409 11.412687
2 0.637082 17.335894
3 0.695963 18.938124
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419413 11.412796
2 0.636975 17.332970
3 0.695837 18.934700
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419412 11.412792
2 0.636979 17.333069
3 0.695842 18.934818
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.585726480578174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9953 %
Double Excitation Contribution (+/-): 0.2860 % / 2.7188 %
||T1||/||T2|| : 5.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.975309 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050793 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041170 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.109275 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.062073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7327 %
Double Excitation Contribution (+/-): 21.0367 % / 77.2306 %
||T1||/||T2|| : 0.1328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.030467 |
| 2 1 | 1 2 | 3 | | 0.097351 |
| 2 1 | 2 2 | 4 | | -0.036961 |
| 4 3 | 1 1 | 10 | | 0.030467 |
| 6 5 | 1 1 | 11 | | 0.063839 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.585745 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.447540 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.607716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.026326
Printed all double excitations greater than 0.198260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5456 %
Double Excitation Contribution (+/-): 35.9230 % / 57.5315 %
||T1||/||T2|| : 0.2647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.252068 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.585845 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.529639 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.514769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.051169
Printed all double excitations greater than 0.193344
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= 0.636979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419499 11.415143
2 0.638675 17.379225
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= 0.638675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419502 11.415221
2 0.638628 17.377941
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.642940646861732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0192 %
Double Excitation Contribution (+/-): 0.2848 % / 2.6960 %
||T1||/||T2|| : 5.7050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.975435 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050636 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041059 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.108662 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.061640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7457 %
Double Excitation Contribution (+/-): 20.8824 % / 77.3719 %
||T1||/||T2|| : 0.1333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | 0.030522 |
| 2 1 | 1 2 | 3 | | 0.097942 |
| 2 1 | 2 2 | 4 | | -0.036998 |
| 4 3 | 1 1 | 10 | | 0.030522 |
| 6 5 | 1 1 | 11 | | 0.063828 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.585739 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445855 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.609251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.026425
Printed all double excitations greater than 0.198247
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419844 11.424548
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419845 11.424561
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 -108.861723377170762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1003 %
Double Excitation Contribution (+/-): 0.2805 % / 2.6192 %
||T1||/||T2|| : 5.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.975861 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050027 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040620 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106593 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.060189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034057
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.867440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4994128523 13.5897150034
2 0.7139206545 19.4267692239
3 0.7777736409 21.1642973717
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.782155412823442
@@ 3 2 -108.567647610669354
@@ 3 3 -108.503794624197880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8208 %
Double Excitation Contribution : 26.1792 %
||T1||/||T2|| : 1.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.851098 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.195956 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.380446 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.196173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.171838
Printed all double excitations greater than 0.102331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8666 %
Double Excitation Contribution : 84.1334 %
||T1||/||T2|| : 0.4343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.390169 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.494921 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695689 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.244617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.079666
Printed all double excitations greater than 0.183449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5405 %
Double Excitation Contribution : 98.4595 %
||T1||/||T2|| : 0.1251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.029472 |
| 3 1 | 1 2 | 3 | | -0.050935 |
| 7 5 | 1 1 | 11 | | 0.105482 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.229990 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.450002 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.820254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.024823
Printed all double excitations greater than 0.198454
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.777774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499923 13.603600
2 0.716735 19.503345
3 0.780528 21.239238
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.780528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.499908 13.603180
2 0.716664 19.501424
3 0.780446 21.237017
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.501122227230127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2503 %
Double Excitation Contribution : 25.7497 %
||T1||/||T2|| : 1.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.853609 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194183 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.377010 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.194016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172337
Printed all double excitations greater than 0.101488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5330 %
Double Excitation Contribution : 84.4670 %
||T1||/||T2|| : 0.4288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.385813 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.498825 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695330 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.243584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.078824
Printed all double excitations greater than 0.183812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5508 %
Double Excitation Contribution : 98.4492 %
||T1||/||T2|| : 0.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | -0.030211 |
| 3 1 | 1 2 | 3 | | -0.051774 |
| 7 5 | 1 1 | 11 | | 0.105303 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.229237 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.450437 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.820001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.024906
Printed all double excitations greater than 0.198443
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= 0.716664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500253 13.612572
2 0.718561 19.553040
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= 0.718561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.500242 13.612290
2 0.718508 19.551585
Converged root to diff. 0.000053 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.563060732558810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5321 %
Double Excitation Contribution : 25.4679 %
||T1||/||T2|| : 1.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.855251 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.193049 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.374751 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.192518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.172664
Printed all double excitations greater than 0.100931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3113 %
Double Excitation Contribution : 84.6887 %
||T1||/||T2|| : 0.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.382893 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.501161 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695166 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.243178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.078259
Printed all double excitations greater than 0.184053
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.500242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501322 13.641677
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501318 13.641547
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.780250639475057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3989 %
Double Excitation Contribution : 24.6011 %
||T1||/||T2|| : 1.7507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.860284 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189589 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.367646 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.187914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.173665
Printed all double excitations greater than 0.099199
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.793663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4192413723 11.4081380578
2 0.6340009024 17.2520421447
3 0.6923270544 18.8391774774
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.862326892846482
@@ 3 2 -108.647567362724303
@@ 3 3 -108.589241210683653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9494 %
Double Excitation Contribution (+/-): 0.2884 % / 2.7622 %
||T1||/||T2|| : 5.6374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.975068 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.110430 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051125 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041420 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.062864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7102 %
Double Excitation Contribution (+/-): 21.3342 % / 76.9557 %
||T1||/||T2|| : 0.1319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.030361 |
| 3 1 | 1 2 | 3 | | 0.096358 |
| 3 1 | 2 2 | 4 | | -0.036936 |
| 4 2 | 1 1 | 5 | | 0.030361 |
| 7 5 | 1 1 | 11 | | 0.063758 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.586154 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.450769 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.604551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.026155
Printed all double excitations greater than 0.198282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7372 %
Double Excitation Contribution (+/-): 35.6980 % / 57.5648 %
||T1||/||T2|| : 0.2688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.255761 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.527123 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584128 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.517748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.051912
Printed all double excitations greater than 0.193145
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419409 11.412687
2 0.637082 17.335894
3 0.695963 18.938124
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419413 11.412796
2 0.636975 17.332970
3 0.695837 18.934700
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419412 11.412792
2 0.636979 17.333069
3 0.695842 18.934818
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.585726480578174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9953 %
Double Excitation Contribution (+/-): 0.2860 % / 2.7188 %
||T1||/||T2|| : 5.6816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.975309 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.109275 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050793 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041170 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.062073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7327 %
Double Excitation Contribution (+/-): 21.0367 % / 77.2306 %
||T1||/||T2|| : 0.1328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.030467 |
| 3 1 | 1 2 | 3 | | 0.097351 |
| 3 1 | 2 2 | 4 | | -0.036961 |
| 4 2 | 1 1 | 5 | | 0.030467 |
| 7 5 | 1 1 | 11 | | 0.063839 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.585745 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.447540 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.607716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.026326
Printed all double excitations greater than 0.198260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5456 %
Double Excitation Contribution (+/-): 35.9230 % / 57.5315 %
||T1||/||T2|| : 0.2647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.252068 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.529639 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.585845 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.514769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.051169
Printed all double excitations greater than 0.193344
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= 0.636979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419499 11.415143
2 0.638675 17.379225
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= 0.638675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419502 11.415221
2 0.638628 17.377941
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.642940646861732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0192 %
Double Excitation Contribution (+/-): 0.2848 % / 2.6960 %
||T1||/||T2|| : 5.7050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.975435 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.108662 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050636 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041059 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.061640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.034530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7457 %
Double Excitation Contribution (+/-): 20.8824 % / 77.3719 %
||T1||/||T2|| : 0.1333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.030522 |
| 3 1 | 1 2 | 3 | | 0.097942 |
| 3 1 | 2 2 | 4 | | -0.036998 |
| 4 2 | 1 1 | 5 | | 0.030522 |
| 7 5 | 1 1 | 11 | | 0.063828 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.585739 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445855 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.609251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.026425
Printed all double excitations greater than 0.198247
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419844 11.424548
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419845 11.424561
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 -108.861723377170762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1003 %
Double Excitation Contribution (+/-): 0.2805 % / 2.6192 %
||T1||/||T2|| : 5.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.975861 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106593 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050027 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040620 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.060189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034057
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.878398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6954558069 18.9243151619
2 0.7306955558 19.8832375086
3 0.8007277836 21.7889113678
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.586112458251932
@@ 4 2 -108.550872709354408
@@ 4 3 -108.480840481502796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1829 %
Double Excitation Contribution : 99.8171 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.038486 |
| 8 5 | 1 1 | 7 | | -0.017011 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.316888 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.925128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.008554
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490466 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490466 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490466 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0124 %
Double Excitation Contribution : 99.9876 %
||T1||/||T2|| : 0.0111
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 | 5 | | 0.003400 |
| 3 2 | 1 1 | 3 | | 0.003400 |
| 8 5 | 1 1 | 7 | | -0.009741 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.521810 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.439012 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.439012 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.521810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.002226
Printed all double excitations greater than 0.199988
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.800728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698162 18.997949
2 0.732302 19.926947
3 0.802896 21.847922
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.802896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.698089 18.995957
2 0.732258 19.925752
3 0.802838 21.846326
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.478730525254093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1850 %
Double Excitation Contribution : 99.8150 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.038637 |
| 8 5 | 1 1 | 7 | | -0.017229 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.320354 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.924193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.008602
Printed all double excitations greater than 0.199815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490442 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490442 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490442 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0131 %
Double Excitation Contribution : 99.9869 %
||T1||/||T2|| : 0.0114
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 | 5 | | 0.004171 |
| 3 2 | 1 1 | 3 | | 0.004171 |
| 8 5 | 1 1 | 7 | | -0.009438 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.519601 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.442764 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.442765 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.519600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.002289
Printed all double excitations greater than 0.199987
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.732258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700410 19.059119
2 0.733659 19.963874
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.733659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.700365 19.057897
2 0.733632 19.963132
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.547936634450465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1868 %
Double Excitation Contribution : 99.8132 %
||T1||/||T2|| : 0.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.038773 |
| 8 5 | 1 1 | 7 | | -0.017406 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.323166 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.923430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.008643
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490424 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490424 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490424 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.700365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701417 19.086531
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701384 19.085641
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.580183844764420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1875 %
Double Excitation Contribution : 99.8125 %
||T1||/||T2|| : 0.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.038819 |
| 8 5 | 1 1 | 7 | | -0.017485 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.324366 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.923092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.008659
Printed all double excitations greater than 0.199812
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.783902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6578494845 17.9009950741
2 0.6663041860 18.1310592071
3 0.7126767767 19.3929215870
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.623718780662955
@@ 4 2 -108.615264079085378
@@ 4 3 -108.568891488474407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2647 %
Double Excitation Contribution (+/-): 0.0565 % / 99.6788 %
||T1||/||T2|| : 0.0515
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 | 5 | | 0.034756 |
| 2 3 | 2 1 | 6 | | -0.010492 |
| 3 2 | 1 1 | 3 | | 0.034756 |
| 3 2 | 2 1 | 4 | | -0.010492 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476323 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498908 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498908 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010290
Printed all double excitations greater than 0.199735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0101 %
Double Excitation Contribution (+/-): 0.5145 % / 99.4753 %
||T1||/||T2|| : 0.0101
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 | 5 | | -0.007116 |
| 3 2 | 1 1 | 3 | | 0.007116 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.300628 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.002013
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8213 %
Double Excitation Contribution (+/-): 0.2035 % / 98.9753 %
||T1||/||T2|| : 0.0910
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 | 5 | | 0.060446 |
| 2 3 | 2 1 | 6 | | -0.021274 |
| 3 2 | 1 1 | 3 | | -0.060446 |
| 3 2 | 2 1 | 4 | | 0.021274 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.460243 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492322 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492322 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.460243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.018125
Printed all double excitations greater than 0.199177
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659352 17.941885
2 0.668759 18.197854
3 0.714384 19.439377
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.714384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659317 17.940925
2 0.668702 18.196294
3 0.714344 19.438302
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.567223787343394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2666 %
Double Excitation Contribution (+/-): 0.0564 % / 99.6770 %
||T1||/||T2|| : 0.0517
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 | 5 | | 0.034889 |
| 2 3 | 2 1 | 6 | | -0.010491 |
| 3 2 | 1 1 | 3 | | 0.034889 |
| 3 2 | 2 1 | 4 | | -0.010491 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476291 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498880 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498880 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010326
Printed all double excitations greater than 0.199733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0096 %
Double Excitation Contribution (+/-): 0.5180 % / 99.4724 %
||T1||/||T2|| : 0.0098
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 | 5 | | -0.006920 |
| 3 2 | 1 1 | 3 | | 0.006920 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.303886 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.001957
Printed all double excitations greater than 0.199990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8353 %
Double Excitation Contribution (+/-): 0.2011 % / 98.9636 %
||T1||/||T2|| : 0.0918
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 | 5 | | 0.060989 |
| 2 3 | 2 1 | 6 | | -0.021377 |
| 3 2 | 1 1 | 3 | | -0.060989 |
| 3 2 | 2 1 | 4 | | 0.021377 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.460239 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.493205 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493205 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.460239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.018279
Printed all double excitations greater than 0.199163
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.668702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660250 17.966322
2 0.670208 18.237275
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660220 17.965496
2 0.670159 18.235941
Converged root to diff. 0.000049 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.611409760383793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2683 %
Double Excitation Contribution (+/-): 0.0564 % / 99.6753 %
||T1||/||T2|| : 0.0519
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 | 5 | | 0.035008 |
| 2 3 | 2 1 | 6 | | -0.010494 |
| 3 2 | 1 1 | 3 | | 0.035008 |
| 3 2 | 2 1 | 4 | | -0.010494 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476262 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498869 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498869 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010359
Printed all double excitations greater than 0.199732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0093 %
Double Excitation Contribution (+/-): 0.5202 % / 99.4705 %
||T1||/||T2|| : 0.0096
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 | 5 | | -0.006813 |
| 3 2 | 1 1 | 3 | | 0.006813 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.305761 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.001927
Printed all double excitations greater than 0.199991
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660421 17.970960
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.660417 17.970850
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.621151656316059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2683 %
Double Excitation Contribution (+/-): 0.0564 % / 99.6753 %
||T1||/||T2|| : 0.0519
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 | 5 | | 0.035008 |
| 2 3 | 2 1 | 6 | | -0.010494 |
| 3 2 | 1 1 | 3 | | 0.035008 |
| 3 2 | 2 1 | 4 | | -0.010494 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476262 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498869 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498869 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.010359
Printed all double excitations greater than 0.199732
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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= 0.814262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3789957264 10.3129983246
2 0.5777799709 15.7221927776
3 0.8094233806 22.0255305976
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.902572538743101
@@ 5 2 -108.703788294205992
@@ 5 3 -108.472144884543880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3472 %
Double Excitation Contribution : 3.6528 %
||T1||/||T2|| : 5.1358
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 | 13 | | -0.690057 |
| 7 3 | 1 1 | 16 | | 0.690057 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039307 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039307 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074961 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049708 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074961 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8025 %
Double Excitation Contribution : 3.1975 %
||T1||/||T2|| : 5.5022
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 | 13 | | 0.666737 |
| 7 3 | 1 1 | 16 | | 0.666737 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057462 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053618 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057462 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5854 %
Double Excitation Contribution : 8.4146 %
||T1||/||T2|| : 3.2991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.943964 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.084777 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064327 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104128 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104128 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.092539 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.059800 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.092539 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.059800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191401
Printed all double excitations greater than 0.058016
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= 0.809423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379032 10.313975
2 0.577875 15.724770
3 0.809434 22.025831
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.472133832277152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3472 %
Double Excitation Contribution : 3.6528 %
||T1||/||T2|| : 5.1358
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 | 13 | | -0.690057 |
| 7 3 | 1 1 | 16 | | 0.690057 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039307 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039307 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074961 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049708 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074961 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8026 %
Double Excitation Contribution : 3.1974 %
||T1||/||T2|| : 5.5023
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 | 13 | | 0.666730 |
| 7 3 | 1 1 | 16 | | 0.666730 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057454 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053619 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057454 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5888 %
Double Excitation Contribution : 8.4112 %
||T1||/||T2|| : 3.2998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.943979 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.084759 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064319 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104102 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104102 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.092506 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.059796 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.092506 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.059796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191404
Printed all double excitations greater than 0.058004
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= 0.577875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380629 10.357441
2 0.582052 15.838451
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= 0.582052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380604 10.356753
2 0.581989 15.836725
Converged root to diff. 0.000063 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.699579310527128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3921 %
Double Excitation Contribution : 3.6079 %
||T1||/||T2|| : 5.1688
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 | 13 | | -0.690178 |
| 7 3 | 1 1 | 16 | | 0.690178 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039255 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039255 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.073520 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049392 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073520 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8211 %
Double Excitation Contribution : 3.1789 %
||T1||/||T2|| : 5.5188
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 | 13 | | 0.666085 |
| 7 3 | 1 1 | 16 | | 0.666085 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.056392 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053448 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.056392 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196795
Printed all double excitations greater than 0.035659
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381764 10.388321
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381758 10.388158
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.899810476178772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4228 %
Double Excitation Contribution : 3.5772 %
||T1||/||T2|| : 5.1918
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 | 13 | | -0.690262 |
| 7 3 | 1 1 | 16 | | 0.690262 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039211 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039211 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072537 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049174 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072537 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037827
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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= 0.753305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2749912628 7.4828929068
2 0.3233528269 8.7988780092
3 0.7420350376 20.1918005044
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.006577002314756
@@ 5 2 -108.958215438189370
@@ 5 3 -108.539533227563027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4795 %
Double Excitation Contribution (+/-): 0.1321 % / 0.3885 %
||T1||/||T2|| : 13.8242
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 | 13 | | 0.696368 |
| 7 3 | 1 1 | 16 | | 0.696368 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003923 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003753 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003753 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003923 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006105 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005664 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006105 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005664 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003761 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003375 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002991 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003001 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005760 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008223 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004659 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010435 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008465 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006010 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003630 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003761 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003001 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004659 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003980 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008465 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009852 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010435 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003375 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002991 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005760 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008223 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011292 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003891 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005404 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003891 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006010 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003630 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005404 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003878 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004621 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005832 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003291 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003078 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007004 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007004 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011233 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003900 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011233 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005856 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003151 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003464 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003959 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003026 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003224 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004515 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003377 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003430 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006280 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002910 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004426 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005930 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004286 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011317 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003023 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003035 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013931 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003359 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004370 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011317 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008098 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005059 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003878 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004621 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005832 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011233 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003291 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004515 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007004 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003252 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003078 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011233 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003900 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005856 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003151 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003464 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003959 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007004 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003224 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003026 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003377 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002910 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003430 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006280 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011317 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003035 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013931 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004370 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004426 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005930 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003023 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004286 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011317 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008098 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005059 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003001 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003001 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003980 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009852 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4515 %
Double Excitation Contribution (+/-): 0.0897 % / 0.4589 %
||T1||/||T2|| : 13.4650
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 | 13 | | 0.698441 |
| 7 3 | 1 1 | 16 | | -0.698441 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003534 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004013 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004013 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003534 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005897 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005662 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005897 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005662 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004218 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012949 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003704 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.004019 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003337 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003258 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005539 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008142 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005229 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010047 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006493 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014564 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003505 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005659 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003683 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003728 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004218 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003258 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005229 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006832 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006493 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004162 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012949 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010047 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003035 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003704 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004019 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003337 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005539 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008142 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014564 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003505 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003035 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003761 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005242 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003761 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005659 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003683 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003728 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005242 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003968 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004681 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005758 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003170 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006803 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003248 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011415 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003943 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003851 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005475 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003294 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003770 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003990 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002987 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003046 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004614 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.002998 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006086 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003129 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004544 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004032 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006197 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004406 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003841 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005985 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003669 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014413 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003343 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004413 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003423 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004150 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004983 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003016 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003968 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004681 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005758 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003851 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003234 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004614 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006803 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003248 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003170 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011415 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003943 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005475 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003294 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003770 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003990 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003046 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002987 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005985 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.002998 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006086 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004544 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011106 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003423 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004150 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003016 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003669 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014413 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003343 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004413 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004032 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006197 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004406 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003129 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003841 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004983 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004857 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006611 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003049 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004007 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004514 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004355 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007068 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003568 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004857 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006611 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003049 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004007 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006832 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004514 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004162 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004355 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007068 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7696 %
Double Excitation Contribution (+/-): 0.3341 % / 7.8963 %
||T1||/||T2|| : 3.3392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.939174 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.175786 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.175786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057377
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= 0.742035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275021 7.483697
2 0.323404 8.800274
3 0.742070 20.192739
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.539498750996501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4795 %
Double Excitation Contribution (+/-): 0.1321 % / 0.3885 %
||T1||/||T2|| : 13.8242
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 | 13 | | 0.696368 |
| 7 3 | 1 1 | 16 | | 0.696368 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003923 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003753 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003753 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003923 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006105 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005664 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006105 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005664 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003761 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003375 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002991 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003001 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005760 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008223 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004659 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010435 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008465 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006010 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003630 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003761 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003001 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004659 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003980 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008465 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009852 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010435 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003375 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002991 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005760 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008223 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011292 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003891 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005404 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003891 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006010 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003630 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005404 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003878 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004621 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005832 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003291 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003078 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007004 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007004 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011233 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003900 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011233 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005855 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003151 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003464 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003959 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003026 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003224 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004515 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003377 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003430 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006280 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002910 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004426 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005930 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004286 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011317 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003023 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003035 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013930 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003359 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004370 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011317 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008098 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005059 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003878 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004621 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005832 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011233 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003291 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004515 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007004 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003252 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003078 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011233 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003900 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005855 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003151 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003464 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003959 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007004 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003224 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003026 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003377 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002910 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003430 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006280 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011317 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003035 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013930 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004370 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004426 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005930 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003023 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004286 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011317 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008098 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005059 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003001 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003001 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003980 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009852 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4515 %
Double Excitation Contribution (+/-): 0.0897 % / 0.4589 %
||T1||/||T2|| : 13.4650
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 | 13 | | 0.698441 |
| 7 3 | 1 1 | 16 | | -0.698441 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003534 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004013 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004013 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003534 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005897 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005662 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005897 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005662 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004218 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012949 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003704 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.004019 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003337 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003258 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005539 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008142 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005229 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010047 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006493 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014564 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003505 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005659 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003683 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003728 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004218 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003258 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005229 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006832 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006493 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004162 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012949 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010047 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003035 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003704 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004019 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003337 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005539 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008142 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014564 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003505 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003035 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003761 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005242 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003761 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005659 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003683 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003728 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005242 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003968 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004681 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005758 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003170 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006803 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003248 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011415 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003943 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003851 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005475 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003294 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003770 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003990 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002987 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003046 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004614 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.002998 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006086 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003129 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004544 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004032 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006197 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004406 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003841 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005985 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003669 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014413 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003343 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004413 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003423 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004150 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004983 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003016 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003968 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004681 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005758 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003851 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003234 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004614 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006803 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003248 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003170 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011415 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003943 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005475 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003294 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003770 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003990 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003046 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002987 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005985 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.002998 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006086 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004544 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011106 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003423 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004150 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003016 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003669 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014413 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003343 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004413 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004032 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006197 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004406 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003129 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003841 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004983 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004857 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006611 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003049 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004007 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004514 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004355 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007068 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003568 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004857 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006611 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003049 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004007 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006832 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004514 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004162 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004355 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007068 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7758 %
Double Excitation Contribution (+/-): 0.3337 % / 7.8905 %
||T1||/||T2|| : 3.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.939214 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.175721 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.175721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191599
Printed all double excitations greater than 0.057356
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= 0.323404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276080 7.512521
2 0.325112 8.846752
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= 0.325112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276077 7.512432
2 0.325107 8.846602
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.956461609188366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4831 %
Double Excitation Contribution (+/-): 0.1315 % / 0.3854 %
||T1||/||T2|| : 13.8734
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 | 13 | | 0.696297 |
| 7 3 | 1 1 | 16 | | 0.696297 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003944 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003759 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003759 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003944 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006110 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005667 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006110 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005667 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003744 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002913 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003345 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002980 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002992 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005736 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008195 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004583 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010333 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008355 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005992 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003483 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003621 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003744 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002992 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004583 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.004047 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008355 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009893 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002913 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010333 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003345 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002980 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005736 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008195 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011208 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003908 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005424 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003908 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005992 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003483 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003621 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005424 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003875 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004612 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005827 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003272 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003064 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006992 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003254 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006992 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011206 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003894 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011206 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005804 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003126 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003457 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003958 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003019 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003194 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004501 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003376 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003442 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006287 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003272 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002920 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004347 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005866 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004262 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011297 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003022 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.002933 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013786 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003344 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004341 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011297 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003272 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008085 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005057 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003875 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004612 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005827 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011206 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003272 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004501 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006992 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003254 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003064 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011206 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003894 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005804 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003126 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003457 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003958 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006992 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003194 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003019 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003376 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002920 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003442 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006287 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011297 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003272 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.002933 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013786 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003344 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004341 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004347 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005866 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003022 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004262 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011297 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003272 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008085 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005057 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002992 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002992 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004047 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009893 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4541 %
Double Excitation Contribution (+/-): 0.0888 % / 0.4571 %
||T1||/||T2|| : 13.4970
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 | 13 | | 0.698386 |
| 7 3 | 1 1 | 16 | | -0.698386 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003552 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004022 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004022 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003552 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005905 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005672 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005905 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005672 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004216 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013081 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003653 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003981 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003330 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003249 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008117 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005158 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009943 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006658 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014498 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003496 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005637 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003684 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003721 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004216 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003249 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005158 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006708 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006658 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004113 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013081 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.009943 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003022 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003653 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003981 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003330 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005521 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008117 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014498 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003496 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003022 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003776 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005259 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003776 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005637 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003684 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003721 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005259 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003967 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004674 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005756 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003217 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003160 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006790 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011387 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003939 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003841 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005437 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003272 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003765 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003992 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002981 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003028 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004603 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003016 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006096 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003128 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002963 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004543 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003949 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006141 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004386 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003836 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011079 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005978 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003563 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014286 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003335 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004386 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003429 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004147 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004978 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003010 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003967 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004674 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005756 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003841 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003217 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004603 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006790 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003252 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003160 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011387 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003939 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005437 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003272 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003765 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003992 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003028 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002981 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.002963 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005978 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003016 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006096 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004543 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011079 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003429 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004147 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003010 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003563 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014286 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003335 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004386 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003949 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006141 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004386 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003128 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003836 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004978 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004851 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006594 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003050 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003995 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004483 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004347 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007051 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003549 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004851 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006594 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003050 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003995 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006708 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004483 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004113 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004347 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007051 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002956
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276183 7.515331
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276183 7.515326
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.005385125132634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4835 %
Double Excitation Contribution (+/-): 0.1314 % / 0.3851 %
||T1||/||T2|| : 13.8784
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 | 13 | | 0.696292 |
| 7 3 | 1 1 | 16 | | 0.696292 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003943 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003756 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003756 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003943 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006108 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005666 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006108 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005666 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003740 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002911 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003347 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002977 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002990 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005735 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008190 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004577 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010327 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008350 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005992 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003621 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003740 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002990 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004577 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.004048 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008350 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009893 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002911 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010327 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003347 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002977 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005735 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008190 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011202 |
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003909 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005422 |
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003909 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005992 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003621 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005422 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003873 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004612 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005826 |
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003270 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003064 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006991 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003254 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006991 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011204 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003894 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011204 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005801 |
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003125 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003456 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003958 |
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003018 |
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003190 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004498 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003376 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003439 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006287 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002920 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004343 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005863 |
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004260 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011295 |
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003019 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.002928 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013775 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003344 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004337 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011295 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008082 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005056 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003873 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004612 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005826 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011204 |
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003270 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004498 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006991 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003254 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003064 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011204 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003894 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005801 |
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003125 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003456 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003958 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006991 |
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003190 |
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003018 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003376 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002920 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003439 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006287 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011295 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.002928 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013775 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003344 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004337 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004343 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005863 |
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003019 |
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004260 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011295 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008082 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005056 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002990 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002990 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004048 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009893 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002875
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.909988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3439011146 9.3580253592
2 0.8252701303 22.4567425916
3 0.8579309531 23.3454887897
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.937667150542552
@@ 6 2 -108.456298134865335
@@ 6 3 -108.423637312055007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6949 %
Double Excitation Contribution : 7.3051 %
||T1||/||T2|| : 3.5622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.955002 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059520 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.175352 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110365 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3782 %
Double Excitation Contribution : 52.6218 %
||T1||/||T2|| : 0.9489
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 | 7 | | 0.529204 |
| 6 1 | 1 1 | 1 | | 0.401739 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.556912 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.388302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.137664
Printed all double excitations greater than 0.145082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6777 %
Double Excitation Contribution : 32.3223 %
||T1||/||T2|| : 1.4470
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 | 7 | | -0.784197 |
| 6 1 | 1 1 | 1 | | 0.213346 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.270085 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.145141 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.233930 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.164533
Printed all double excitations greater than 0.113705
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344014 9.361091
2 0.826371 22.486704
3 0.858692 23.366190
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344012 9.361055
2 0.826355 22.486272
3 0.858681 23.365898
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.422887270925415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7293 %
Double Excitation Contribution : 7.2707 %
||T1||/||T2|| : 3.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.955183 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059450 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174850 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110018 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5739 %
Double Excitation Contribution : 51.4261 %
||T1||/||T2|| : 0.9719
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 | 7 | | 0.542244 |
| 6 1 | 1 1 | 1 | | 0.399411 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.550906 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.381825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.139390
Printed all double excitations greater than 0.143424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8204 %
Double Excitation Contribution : 33.1796 %
||T1||/||T2|| : 1.4191
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 | 7 | | -0.776368 |
| 6 1 | 1 1 | 1 | | 0.221405 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.279679 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.146980 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.231641 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.364340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.163488
Printed all double excitations greater than 0.115203
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344082 9.362938
2 0.826999 22.503796
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344081 9.362908
2 0.826987 22.503450
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.454581681632348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7497 %
Double Excitation Contribution : 7.2503 %
||T1||/||T2|| : 3.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.955290 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059416 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174557 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109802 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192613
Printed all double excitations greater than 0.053853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3006 %
Double Excitation Contribution : 50.6994 %
||T1||/||T2|| : 0.9861
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 | 7 | | 0.550135 |
| 6 1 | 1 1 | 1 | | 0.397847 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.547162 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.377924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.140429
Printed all double excitations greater than 0.142407
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345052 9.389349
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345051 9.389309
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.936517506776468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9976 %
Double Excitation Contribution : 7.0024 %
||T1||/||T2|| : 3.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.956599 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058952 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170949 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107207 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052924
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.861074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918263773 7.9409996743
2 0.7765009115 21.1296646420
3 0.8076086399 21.9761489906
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.989741887863801
@@ 6 2 -108.505067353636349
@@ 6 3 -108.473959625263348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5372 %
Double Excitation Contribution (+/-): 0.2751 % / 1.1877 %
||T1||/||T2|| : 8.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.983798 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036051 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063653 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034319 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8351 %
Double Excitation Contribution (+/-): 15.6213 % / 66.5436 %
||T1||/||T2|| : 0.4659
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 | 7 | | 0.351290 |
| 6 1 | 1 1 | 1 | | 0.190940 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.533549 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.384702 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.581826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.084463
Printed all double excitations greater than 0.181290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5694 %
Double Excitation Contribution (+/-): 0.2437 % / 5.1869 %
||T1||/||T2|| : 4.1730
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 | 7 | | 0.920102 |
| 6 1 | 1 1 | 1 | | -0.227105 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.047933 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.154008 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.123490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046607
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291958 7.944578
2 0.778085 21.172778
3 0.808082 21.989039
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291957 7.944566
2 0.778073 21.172430
3 0.808080 21.988974
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.473488332141955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.2742 % / 1.1835 %
||T1||/||T2|| : 8.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.983822 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035993 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063489 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034233 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5735 %
Double Excitation Contribution (+/-): 15.4093 % / 66.0173 %
||T1||/||T2|| : 0.4776
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 | 7 | | 0.361638 |
| 6 1 | 1 1 | 1 | | 0.190413 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.531359 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.382017 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.579664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.086194
Printed all double excitations greater than 0.180473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6305 %
Double Excitation Contribution (+/-): 0.2518 % / 5.1177 %
||T1||/||T2|| : 4.1981
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 | 7 | | 0.920173 |
| 6 1 | 1 1 | 1 | | -0.228155 |
+-----------------------------------------------------------------------------+
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.151978 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.124636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046344
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= 0.778073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292026 7.946441
2 0.778928 21.195704
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= 0.778928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292026 7.946420
2 0.778907 21.195131
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.502661506463710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5446 %
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
||T1||/||T2|| : 8.2285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.983832 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035964 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063416 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034203 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0063 %
Double Excitation Contribution (+/-): 15.2807 % / 65.7130 %
||T1||/||T2|| : 0.4844
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 | 7 | | 0.367646 |
| 6 1 | 1 1 | 1 | | 0.189968 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.530164 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.380380 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.578351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.087192
Printed all double excitations greater than 0.179993
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293070 7.974836
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293069 7.974816
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.988499173968179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2668 % / 1.1501 %
||T1||/||T2|| : 8.3413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.984015 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035504 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062134 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033484 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.909988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3439011146 9.3580253592
2 0.8252701303 22.4567425916
3 0.8579309531 23.3454887897
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.937667150542538
@@ 7 2 -108.456298134865335
@@ 7 3 -108.423637312055007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6949 %
Double Excitation Contribution : 7.3051 %
||T1||/||T2|| : 3.5622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.955002 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059520 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110365 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.175352 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192556
Printed all double excitations greater than 0.054056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.3782 %
Double Excitation Contribution : 52.6218 %
||T1||/||T2|| : 0.9489
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 | 8 | | 0.529204 |
| 7 1 | 1 1 | 1 | | 0.401739 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.556912 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.388302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.137664
Printed all double excitations greater than 0.145082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6777 %
Double Excitation Contribution : 32.3223 %
||T1||/||T2|| : 1.4470
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 | 8 | | -0.784197 |
| 7 1 | 1 1 | 1 | | 0.213346 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.145141 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.270085 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358873 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.233930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.164533
Printed all double excitations greater than 0.113705
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344014 9.361091
2 0.826371 22.486704
3 0.858692 23.366190
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344012 9.361055
2 0.826355 22.486272
3 0.858681 23.365898
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.422887270925415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7293 %
Double Excitation Contribution : 7.2707 %
||T1||/||T2|| : 3.5713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.955183 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059450 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110018 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174850 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5739 %
Double Excitation Contribution : 51.4261 %
||T1||/||T2|| : 0.9719
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 | 8 | | 0.542244 |
| 7 1 | 1 1 | 1 | | 0.399411 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.550906 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.381825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.139390
Printed all double excitations greater than 0.143424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8204 %
Double Excitation Contribution : 33.1796 %
||T1||/||T2|| : 1.4191
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 | 8 | | -0.776368 |
| 7 1 | 1 1 | 1 | | 0.221405 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.146980 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.279679 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.364340 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.231641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.163488
Printed all double excitations greater than 0.115203
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344082 9.362938
2 0.826999 22.503796
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.826999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344081 9.362908
2 0.826987 22.503450
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.454581681632348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7497 %
Double Excitation Contribution : 7.2503 %
||T1||/||T2|| : 3.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.955290 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059416 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109802 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174557 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192613
Printed all double excitations greater than 0.053853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.3006 %
Double Excitation Contribution : 50.6994 %
||T1||/||T2|| : 0.9861
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 | 8 | | 0.550135 |
| 7 1 | 1 1 | 1 | | 0.397847 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.547162 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.377924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.140429
Printed all double excitations greater than 0.142407
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345052 9.389349
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345051 9.389309
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.936517506776468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9976 %
Double Excitation Contribution : 7.0024 %
||T1||/||T2|| : 3.6443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.956599 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058952 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107207 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170949 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.192870
Printed all double excitations greater than 0.052924
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.861074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2918263773 7.9409996743
2 0.7765009115 21.1296646420
3 0.8076086399 21.9761489906
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.989741887863801
@@ 7 2 -108.505067353636349
@@ 7 3 -108.473959625263333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5372 %
Double Excitation Contribution (+/-): 0.2751 % / 1.1877 %
||T1||/||T2|| : 8.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.983798 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034319 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063653 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036051 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8351 %
Double Excitation Contribution (+/-): 15.6213 % / 66.5436 %
||T1||/||T2|| : 0.4659
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 | 8 | | 0.351290 |
| 7 1 | 1 1 | 1 | | 0.190940 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.384702 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.533549 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.581826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.084463
Printed all double excitations greater than 0.181290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5694 %
Double Excitation Contribution (+/-): 0.2437 % / 5.1869 %
||T1||/||T2|| : 4.1730
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 | 8 | | 0.920102 |
| 7 1 | 1 1 | 1 | | -0.227105 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.047933 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.123490 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.154008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194494
Printed all double excitations greater than 0.046607
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291958 7.944578
2 0.778085 21.172778
3 0.808082 21.989039
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291957 7.944566
2 0.778073 21.172430
3 0.808080 21.988974
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.473488332141955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.2742 % / 1.1835 %
||T1||/||T2|| : 8.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.983822 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034233 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063489 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035993 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5735 %
Double Excitation Contribution (+/-): 15.4093 % / 66.0173 %
||T1||/||T2|| : 0.4776
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 | 8 | | 0.361638 |
| 7 1 | 1 1 | 1 | | 0.190413 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.382017 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.531359 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.579664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.086194
Printed all double excitations greater than 0.180473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6305 %
Double Excitation Contribution (+/-): 0.2518 % / 5.1177 %
||T1||/||T2|| : 4.1981
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 | 8 | | 0.920173 |
| 7 1 | 1 1 | 1 | | -0.228155 |
+-----------------------------------------------------------------------------+
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.124636 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.151978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046344
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= 0.778073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292026 7.946441
2 0.778928 21.195704
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= 0.778928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292026 7.946420
2 0.778907 21.195131
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.502661506463710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5446 %
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
||T1||/||T2|| : 8.2285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.983832 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034203 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063416 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035964 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0063 %
Double Excitation Contribution (+/-): 15.2807 % / 65.7130 %
||T1||/||T2|| : 0.4844
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 | 8 | | 0.367646 |
| 7 1 | 1 1 | 1 | | 0.189968 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.380380 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.530164 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.578351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.087192
Printed all double excitations greater than 0.179993
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293070 7.974836
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293069 7.974816
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.988499173968179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2668 % / 1.1501 %
||T1||/||T2|| : 8.3413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.984015 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033484 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062134 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035504 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 1.032865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3630074012 9.8779338658
2 0.3771191916 10.2619352164
3 0.9263560670 25.2074308555
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.918560863902471
@@ 8 2 -108.904449073498057
@@ 8 3 -108.355212198087258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9666 %
Double Excitation Contribution : 2.0334 %
||T1||/||T2|| : 6.9410
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 | 6 | | 0.694966 |
| 7 2 | 1 1 | 3 | | -0.694966 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006378 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006378 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007412 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007412 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011065 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010771 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011065 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010771 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012756 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008061 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018794 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014606 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015497 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020808 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014211 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015785 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005812 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014456 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006814 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006814 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015785 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005812 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012756 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008061 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015497 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020808 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018794 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014606 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014211 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014456 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009919 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007155 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009919 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007155 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007788 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009566 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011257 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022148 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006810 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013725 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022148 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010671 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006746 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008083 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013725 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006847 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005808 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009149 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006574 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005920 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011954 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011954 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009149 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022677 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022677 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006574 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010453 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005920 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007788 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009566 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011257 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006810 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013725 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013725 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022148 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022148 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010671 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006746 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008083 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006847 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005808 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009149 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006574 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005920 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011954 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011954 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009149 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022677 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006574 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005920 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022677 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010453 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011323 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008566 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007761 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020902 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008061 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014211 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016020 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011264 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006880 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007456 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012756 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016890 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006605 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019574 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010688 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012756 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011323 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008061 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014211 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010688 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006605 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016890 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008566 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007761 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016020 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006880 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007456 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020902 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019574 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.005704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2936 %
Double Excitation Contribution : 3.7064 %
||T1||/||T2|| : 5.0971
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 | 6 | | 0.689909 |
| 7 2 | 1 1 | 3 | | 0.689909 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.076706 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.050031 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.076706 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.050031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196259
Printed all double excitations greater than 0.038504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0362 %
Double Excitation Contribution : 99.9638 %
||T1||/||T2|| : 0.0190
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 | 6 | | 0.012951 |
| 7 2 | 1 1 | 3 | | -0.012951 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683392 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.003807
Printed all double excitations greater than 0.199964
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363832 9.900381
2 0.378087 10.288265
3 0.930204 25.312152
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.930204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363805 9.899640
2 0.378055 10.287395
3 0.930071 25.308509
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.930071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363806 9.899666
2 0.378056 10.287425
3 0.930075 25.308636
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.351492968120837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9650 %
Double Excitation Contribution : 2.0350 %
||T1||/||T2|| : 6.9383
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 | 6 | | 0.694938 |
| 7 2 | 1 1 | 3 | | -0.694938 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006390 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006390 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007418 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007418 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011073 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010782 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011073 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010782 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012748 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008055 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018881 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014699 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015566 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020881 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014202 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015781 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005819 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014448 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006817 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006817 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015781 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005819 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012748 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008055 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015566 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020881 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018881 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014699 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014202 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014448 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009932 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007166 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009932 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007166 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007787 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009563 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011257 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022138 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006813 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013721 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010650 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006730 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008082 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013721 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006848 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005804 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009154 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006576 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005916 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011953 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011953 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009154 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022669 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022669 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006576 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010454 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005916 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007787 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009563 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011257 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006813 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013721 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013721 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022138 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010650 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006730 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008082 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006848 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005804 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009154 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006576 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005916 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011953 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011953 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009154 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022669 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006576 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005916 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022669 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010454 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011266 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008503 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007722 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020881 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008055 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014202 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016003 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011254 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007451 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012748 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016976 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006600 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019548 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010794 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012748 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011266 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008055 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014202 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010794 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006600 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016976 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008503 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007722 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016003 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007451 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020881 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019548 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197955
Printed all double excitations greater than 0.005706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3212 %
Double Excitation Contribution : 3.6788 %
||T1||/||T2|| : 5.1169
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 | 6 | | 0.689984 |
| 7 2 | 1 1 | 3 | | 0.689984 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.075808 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049860 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.075808 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0189
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 | 6 | | 0.012851 |
| 7 2 | 1 1 | 3 | | -0.012851 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683438 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.003771
Printed all double excitations greater than 0.199964
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= 0.378056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367013 9.986932
2 0.381777 10.388679
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= 0.381777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366996 9.986481
2 0.381758 10.388155
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.899810564264371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9615 %
Double Excitation Contribution : 2.0385 %
||T1||/||T2|| : 6.9323
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 | 6 | | 0.694836 |
| 7 2 | 1 1 | 3 | | -0.694836 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006442 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006442 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007443 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007443 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011101 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010827 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011101 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010827 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008025 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019189 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015012 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015805 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021121 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014161 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015759 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005849 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014410 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006829 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006829 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015759 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005849 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008025 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015805 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021121 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019189 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015012 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014161 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014410 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009983 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007217 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009983 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007217 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007777 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009550 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011251 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022094 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006821 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013699 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022094 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010545 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006657 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008077 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013699 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006853 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005785 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009167 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006580 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005900 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011943 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011943 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009167 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022629 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022629 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006580 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010451 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005900 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007777 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009550 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011251 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006821 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013699 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013699 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022094 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022094 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010545 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006657 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008077 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006853 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005785 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009167 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006580 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005900 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011943 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011943 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009167 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022629 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006580 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005900 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022629 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010451 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011034 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008240 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007577 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020783 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008025 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014161 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015932 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011210 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007431 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012711 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017271 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006581 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019434 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011162 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012711 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011034 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008025 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014161 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011162 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006581 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017271 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008240 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007577 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015932 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007431 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020783 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019434 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.005711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4231 %
Double Excitation Contribution : 3.5769 %
||T1||/||T2|| : 5.1920
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 | 6 | | 0.690262 |
| 7 2 | 1 1 | 3 | | 0.690262 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.072523 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049177 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.072523 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196390
Printed all double excitations greater than 0.037826
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367062 9.988266
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.914506243062405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9615 %
Double Excitation Contribution : 2.0385 %
||T1||/||T2|| : 6.9323
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 | 6 | | 0.694836 |
| 7 2 | 1 1 | 3 | | -0.694836 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006442 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006442 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007443 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007443 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011101 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010827 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011101 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010827 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008025 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019189 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015012 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015805 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021121 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014161 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015759 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005849 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014410 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006829 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006829 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015759 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005849 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008025 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015805 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021121 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019189 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015012 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014161 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014410 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009983 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007217 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009983 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007217 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007777 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009550 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011251 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022094 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006821 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013699 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022094 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010545 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006657 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008077 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013699 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006853 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005785 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009167 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006580 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005900 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011943 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011943 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009167 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022629 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022629 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006580 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010451 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005900 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007777 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009550 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011251 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006821 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013699 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013699 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022094 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022094 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010545 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006657 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008077 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006853 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005785 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009167 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006580 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005900 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011943 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011943 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009167 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022629 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006580 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005900 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022629 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010451 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011034 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008240 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007577 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020783 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008025 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014161 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015932 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011210 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007431 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012711 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017271 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006581 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019434 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011162 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012711 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011034 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008025 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014161 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011162 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006581 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017271 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008240 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007577 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015932 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007431 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020783 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019434 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.005711
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.852290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3228511254 8.7852260169
2 0.3526485496 9.5960551747
3 0.7692808813 20.9331976271
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.958717139687906
@@ 8 2 -108.928919715511782
@@ 8 3 -108.512287383803042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4508 %
Double Excitation Contribution (+/-): 0.0899 % / 0.4593 %
||T1||/||T2|| : 13.4573
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 | 6 | | 0.698458 |
| 7 2 | 1 1 | 3 | | 0.698458 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003529 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003529 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004011 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004011 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005895 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005659 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005895 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005659 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003260 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006219 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006483 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010297 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008574 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004433 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007783 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003305 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004433 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003260 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006865 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010297 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004175 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008574 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006219 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006483 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007783 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005237 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003757 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005237 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003757 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003969 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004682 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005759 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011421 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003239 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004615 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003246 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003173 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003853 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003944 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005481 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003300 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003771 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003991 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006806 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003054 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002988 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.002994 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006083 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003422 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004150 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003017 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005987 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004544 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.004054 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006212 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004411 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004356 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003695 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014447 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003346 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004420 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011112 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004983 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003843 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003969 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004682 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005759 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003239 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003173 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003246 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006806 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003853 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003944 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011421 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005481 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003300 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003771 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003991 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002988 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003054 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004615 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.002994 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006083 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004544 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003843 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005987 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003695 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014447 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003346 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004420 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.004054 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006212 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004411 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011112 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003422 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003017 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004150 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004356 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004983 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005246 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003720 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.004028 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010372 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004219 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.004011 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007072 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005545 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008148 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005664 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003682 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003730 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004858 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006615 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004297 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005730 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003339 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006575 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005030 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004219 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004858 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006615 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005246 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.004011 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007072 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006865 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004175 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005030 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004297 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003339 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005730 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003720 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.004028 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005545 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008148 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003682 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003730 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010372 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006575 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9324 %
Double Excitation Contribution (+/-): 0.1142 % / 0.9534 %
||T1||/||T2|| : 9.6266
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 | 6 | | -0.698163 |
| 7 2 | 1 1 | 3 | | 0.698163 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.038811 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025376 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.038811 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1260 %
Double Excitation Contribution (+/-): 0.4092 % / 98.4649 %
||T1||/||T2|| : 0.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.056838 |
| 8 1 | 1 2 | 2 | | 0.089227 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690787 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.021222
Printed all double excitations greater than 0.198871
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= 0.769281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323278 8.796855
2 0.353245 9.612276
3 0.771385 20.990462
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= 0.771385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323269 8.796589
2 0.353232 9.611942
3 0.771334 20.989073
Converged root to diff. 0.000051 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.510234006247856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4514 %
Double Excitation Contribution (+/-): 0.0897 % / 0.4589 %
||T1||/||T2|| : 13.4645
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 | 6 | | 0.698447 |
| 7 2 | 1 1 | 3 | | 0.698447 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003533 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003533 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004012 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004012 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005896 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005662 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005896 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005662 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003257 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006228 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006503 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010296 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008588 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004429 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007773 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003305 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004429 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003257 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006833 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010296 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004163 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008588 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006228 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006503 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007773 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005242 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003761 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005242 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003761 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003968 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004681 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005759 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011414 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003234 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004614 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003248 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003171 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003851 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003944 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005474 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003297 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003770 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003991 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006802 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003052 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002988 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.002998 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006086 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003423 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004150 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003015 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005984 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.004036 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006200 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004407 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004354 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003669 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014422 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003345 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004415 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011105 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004981 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003841 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003968 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004681 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005759 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003234 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003171 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003248 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006802 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003851 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003944 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011414 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005474 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003297 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003770 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003991 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002988 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003052 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004614 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.002998 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006086 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003841 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005984 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003669 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014422 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003345 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004415 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.004036 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006200 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004407 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011105 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003423 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003015 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004150 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004354 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004981 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005234 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003714 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.004020 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010359 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004218 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003049 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.004008 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007068 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005543 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008143 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005658 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003683 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003728 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004857 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006611 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004263 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005751 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003338 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006566 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005051 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004218 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004857 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006611 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005234 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003049 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.004008 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007068 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006833 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004163 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005051 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004263 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003338 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005751 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003714 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.004020 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005543 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008143 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003683 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003728 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010359 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006566 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9387 %
Double Excitation Contribution (+/-): 0.1140 % / 0.9473 %
||T1||/||T2|| : 9.6553
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 | 6 | | -0.698171 |
| 7 2 | 1 1 | 3 | | 0.698171 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.038484 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025304 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.038484 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1321 %
Double Excitation Contribution (+/-): 0.4072 % / 98.4607 %
||T1||/||T2|| : 0.1070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | -0.057063 |
| 8 1 | 1 2 | 2 | | 0.089437 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690773 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.021280
Printed all double excitations greater than 0.198865
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= 0.353232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325008 8.843912
2 0.355669 9.678244
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= 0.355669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325000 8.843693
2 0.355659 9.677971
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.925909368666623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4539 %
Double Excitation Contribution (+/-): 0.0889 % / 0.4572 %
||T1||/||T2|| : 13.4948
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 | 6 | | 0.698389 |
| 7 2 | 1 1 | 3 | | 0.698389 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003551 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003551 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004021 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004021 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005905 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005671 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005905 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005671 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003250 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006284 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006569 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010313 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008629 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004420 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007745 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003304 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003304 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004420 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003250 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006715 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010313 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004115 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008629 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006284 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006569 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007745 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005258 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003775 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005258 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003775 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003967 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004674 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005756 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003218 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004604 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003251 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003160 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003842 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003940 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005439 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003274 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003765 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003992 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006791 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003030 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002981 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003015 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006095 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003429 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004147 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003011 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002963 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005978 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003954 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006144 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004388 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004348 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003568 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014294 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003336 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004388 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011080 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004978 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003836 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003967 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004674 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005756 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003218 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003160 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003251 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006791 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003842 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003940 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005439 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003274 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003765 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003992 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002981 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003030 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004604 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002963 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003015 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006095 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003836 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005978 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003568 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014294 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003336 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004388 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003954 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006144 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004388 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011080 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003429 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003011 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004147 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004348 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004978 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005162 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003657 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003983 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010308 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004216 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003996 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007052 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005522 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008119 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005638 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003684 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003722 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004851 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006595 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004121 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005823 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003331 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006533 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005125 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004216 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004851 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006595 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005162 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003996 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007052 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006715 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004115 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005125 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004121 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003331 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005823 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003657 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003983 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005522 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008119 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003684 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003722 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010308 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006533 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9643 %
Double Excitation Contribution (+/-): 0.1130 % / 0.9227 %
||T1||/||T2|| : 9.7753
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 | 6 | | -0.698199 |
| 7 2 | 1 1 | 3 | | 0.698199 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.037185 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025025 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.037185 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020354
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325100 8.846425
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325100 8.846416
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.956468449222712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4539 %
Double Excitation Contribution (+/-): 0.0889 % / 0.4572 %
||T1||/||T2|| : 13.4948
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 | 6 | | 0.698389 |
| 7 2 | 1 1 | 3 | | 0.698389 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003551 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003551 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004021 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004021 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005905 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005671 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005905 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005671 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003250 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006284 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006569 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010313 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008629 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004420 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007745 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003304 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003304 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004420 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003250 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006715 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010313 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004115 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008629 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006284 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006569 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007745 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005258 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003775 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005258 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003775 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003967 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004674 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005756 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003218 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004604 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003251 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003160 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003842 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003940 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005439 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003274 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003765 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003992 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006791 |
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003030 |
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002981 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003015 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006095 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003429 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004147 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003011 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002963 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005978 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003954 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006144 |
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004388 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004348 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003568 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014294 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003336 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004388 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011080 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004978 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003836 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003967 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004674 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005756 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003218 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003160 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003251 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006791 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003842 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003940 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005439 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003274 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003765 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003992 |
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002981 |
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003030 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004604 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002963 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003015 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006095 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003836 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005978 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003568 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014294 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003336 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004388 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003954 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006144 |
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004388 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011080 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003429 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003011 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004147 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004348 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004978 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005162 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003657 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003983 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010308 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004216 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003996 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007052 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005522 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008119 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005638 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003684 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003722 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004851 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006595 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004121 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005823 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003331 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006533 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005125 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004216 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004851 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006595 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005162 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003996 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007052 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006715 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004115 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005125 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004121 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003331 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005823 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003657 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003983 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005522 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008119 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003684 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003722 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010308 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006533 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002956
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9523427046
Total MP2 energy: -109.2669609904
Total CC2 energy: -109.2724831025
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9394457 | 25.56362 | 206184.505 | 93.16 |
| ^1Ag | 2 | 1.0095179 | 27.47038 | 221563.572 | 95.98 |
| ^1Ag | 3 | 1.0552204 | 28.71401 | 231594.096 | 93.79 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8815952 | 23.98943 | 193487.787 | 98.76 |
| ^3Ag | 2 | 0.9693061 | 26.37616 | 212738.092 | 98.73 |
| ^3Ag | 3 | 0.9937431 | 27.04112 | 218101.393 | 97.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5310644 | 14.45100 | 116555.172 | 92.72 |
| ^1B3u | 2 | 1.0141096 | 27.59533 | 222571.330 | 94.38 |
| ^1B3u | 3 | 1.0637397 | 28.94583 | 233463.874 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4278975 | 11.64368 | 93912.637 | 98.50 |
| ^3B3u | 2 | 0.9894317 | 26.92381 | 217155.161 | 98.39 |
| ^3B3u | 3 | 1.0213809 | 27.79319 | 224167.190 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5310644 | 14.45100 | 116555.172 | 92.72 |
| ^1B2u | 2 | 1.0141096 | 27.59533 | 222571.330 | 94.38 |
| ^1B2u | 3 | 1.0637397 | 28.94583 | 233463.874 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4278975 | 11.64368 | 93912.637 | 98.50 |
| ^3B2u | 2 | 0.9894317 | 26.92381 | 217155.161 | 98.39 |
| ^3B2u | 3 | 1.0213809 | 27.79319 | 224167.190 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0678047 | 29.05644 | 234356.041 | 95.19 |
| ^1B1g | 2 | 1.0713893 | 29.15399 | 235142.765 | 95.70 |
| ^1B1g | 3 | 1.5216022 | 41.40490 | 333953.069 | 5.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0477277 | 28.51012 | 229949.654 | 98.90 |
| ^3B1g | 2 | 1.0714995 | 29.15698 | 235166.952 | 98.69 |
| ^3B1g | 3 | 1.5239654 | 41.46921 | 334471.747 | 18.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4015553 | 10.92688 | 88131.199 | 98.12 |
| ^1B1u | 2 | 0.6108924 | 16.62323 | 134075.388 | 97.86 |
| ^1B1u | 3 | 0.8106688 | 22.05942 | 177921.225 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2945610 | 8.01541 | 64648.669 | 99.59 |
| ^3B1u | 2 | 0.3395466 | 9.23953 | 74521.872 | 99.57 |
| ^3B1u | 3 | 0.7596042 | 20.66988 | 166713.840 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3489671 | 9.49588 | 76589.434 | 95.62 |
| ^1B2g | 2 | 0.8778457 | 23.88740 | 192664.864 | 97.24 |
| ^1B2g | 3 | 1.0742702 | 29.23238 | 235775.056 | 89.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2981660 | 8.11351 | 65439.866 | 98.91 |
| ^3B2g | 2 | 0.8382633 | 22.81030 | 183977.524 | 99.31 |
| ^3B2g | 3 | 1.0423550 | 28.36392 | 228770.471 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3489671 | 9.49588 | 76589.434 | 95.62 |
| ^1B3g | 2 | 0.8778457 | 23.88740 | 192664.864 | 97.24 |
| ^1B3g | 3 | 1.0742702 | 29.23238 | 235775.056 | 89.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2981660 | 8.11351 | 65439.866 | 98.91 |
| ^3B3g | 2 | 0.8382633 | 22.81030 | 183977.524 | 99.31 |
| ^3B3g | 3 | 1.0423550 | 28.36392 | 228770.471 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3804511 | 10.35260 | 83499.368 | 98.51 |
| ^1Au | 2 | 0.4015548 | 10.92686 | 88131.085 | 98.12 |
| ^1Au | 3 | 1.2335900 | 33.56769 | 270741.702 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3395468 | 9.23954 | 74521.906 | 99.57 |
| ^3Au | 2 | 0.3771133 | 10.26177 | 82766.802 | 99.42 |
| ^3Au | 3 | 1.2197802 | 33.19191 | 267710.803 | 98.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3330373673
2 ^1Ag -108.2629651794
3 ^1Ag -108.2172627499
1 ^3Ag -108.3908878683
2 ^3Ag -108.3031770235
3 ^3Ag -108.2787400290
1 ^1B3u -108.7414186593
2 ^1B3u -108.2583734970
3 ^1B3u -108.2087434127
1 ^3B3u -108.8445856414
2 ^3B3u -108.2830513801
3 ^3B3u -108.2511022247
1 ^1B2u -108.7414186593
2 ^1B2u -108.2583734970
3 ^1B2u -108.2087434127
1 ^3B2u -108.8445856414
2 ^3B2u -108.2830513801
3 ^3B2u -108.2511022247
1 ^1B1g -108.2046783993
2 ^1B1g -108.2010938242
3 ^1B1g -107.7508809472
1 ^3B1g -108.2247553765
2 ^3B1g -108.2009836172
3 ^3B1g -107.7485176764
1 ^1B1u -108.8709278092
2 ^1B1u -108.6615906799
3 ^1B1u -108.4618143455
1 ^3B1u -108.9779220910
2 ^3B1u -108.9329364684
3 ^3B1u -108.5128789491
1 ^1B2g -108.9235159624
2 ^1B2g -108.3946373816
3 ^1B2g -108.1982128952
1 ^3B2g -108.9743171331
2 ^3B2g -108.4342198169
3 ^3B2g -108.2301281315
1 ^1B3g -108.9235159624
2 ^1B3g -108.3946373816
3 ^1B3g -108.1982128952
1 ^3B3g -108.9743171331
2 ^3B3g -108.4342198169
3 ^3B3g -108.2301281315
1 ^1Au -108.8920319868
2 ^1Au -108.8709283272
3 ^1Au -108.0388931297
1 ^3Au -108.9329363136
2 ^3Au -108.8953698024
3 ^3Au -108.0527029214
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2724831025
Total CCSD energy: -109.2683248221
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7245564 | 19.71618 | 159021.744 | 1.06 |
| ^1Ag | 2 | 0.8106582 | 22.05913 | 177918.909 | 4.13 |
| ^1Ag | 3 | 0.9032643 | 24.57907 | 198243.600 | 7.76 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8757215 | 23.82959 | 192198.649 | 97.89 |
| ^3Ag | 2 | 0.9158522 | 24.92160 | 201006.311 | 45.45 |
| ^3Ag | 3 | 0.9699389 | 26.39338 | 212876.980 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5106235 | 13.89477 | 112068.907 | 83.55 |
| ^1B3u | 2 | 0.8054682 | 21.91791 | 176779.838 | 9.73 |
| ^1B3u | 3 | 0.8674400 | 23.60424 | 190381.077 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4211031 | 11.45880 | 92421.436 | 97.89 |
| ^3B3u | 2 | 0.7224483 | 19.65882 | 158559.082 | 2.45 |
| ^3B3u | 3 | 0.7936626 | 21.59666 | 174188.797 | 3.73 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5106235 | 13.89477 | 112068.907 | 83.55 |
| ^1B2u | 2 | 0.8054682 | 21.91791 | 176779.838 | 9.73 |
| ^1B2u | 3 | 0.8674400 | 23.60424 | 190381.077 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4211031 | 11.45880 | 92421.436 | 97.89 |
| ^3B2u | 2 | 0.7224483 | 19.65882 | 158559.082 | 2.45 |
| ^3B2u | 3 | 0.7936626 | 21.59666 | 174188.797 | 3.73 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7908642 | 21.52051 | 173574.628 | 0.26 |
| ^1B1g | 2 | 0.7958770 | 21.65692 | 174674.811 | 0.00 |
| ^1B1g | 3 | 0.8783979 | 23.90242 | 192786.062 | 1.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7254162 | 19.73958 | 159210.454 | 0.40 |
| ^3B1g | 2 | 0.7619666 | 20.73417 | 167232.339 | 0.00 |
| ^3B1g | 3 | 0.7839018 | 21.33105 | 172046.552 | 1.52 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3882506 | 10.56484 | 85211.166 | 96.72 |
| ^1B1u | 2 | 0.6133792 | 16.69090 | 134621.168 | 97.08 |
| ^1B1u | 3 | 0.8142620 | 22.15720 | 178709.853 | 93.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2763921 | 7.52101 | 60661.045 | 99.51 |
| ^3B1u | 2 | 0.3276421 | 8.91559 | 71909.128 | 99.47 |
| ^3B1u | 3 | 0.7533055 | 20.49848 | 165331.437 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3469718 | 9.44158 | 76151.512 | 94.17 |
| ^1B2g | 2 | 0.8549591 | 23.26462 | 187641.829 | 88.26 |
| ^1B2g | 3 | 0.9099881 | 24.76204 | 199719.298 | 43.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2946327 | 8.01736 | 64664.402 | 98.78 |
| ^3B2g | 2 | 0.8196808 | 22.30465 | 179899.130 | 97.66 |
| ^3B2g | 3 | 0.8610739 | 23.43101 | 188983.872 | 26.93 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3469718 | 9.44158 | 76151.512 | 94.17 |
| ^1B3g | 2 | 0.8549591 | 23.26462 | 187641.829 | 88.26 |
| ^1B3g | 3 | 0.9099881 | 24.76204 | 199719.298 | 43.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2946327 | 8.01736 | 64664.402 | 98.78 |
| ^3B3g | 2 | 0.8196808 | 22.30465 | 179899.130 | 97.66 |
| ^3B3g | 3 | 0.8610739 | 23.43101 | 188983.872 | 26.93 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3719686 | 10.12178 | 81637.670 | 97.95 |
| ^1Au | 2 | 0.3882501 | 10.56482 | 85211.036 | 96.72 |
| ^1Au | 3 | 1.0328647 | 28.10568 | 226687.602 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3276416 | 8.91558 | 71909.022 | 99.47 |
| ^3Au | 2 | 0.3617834 | 9.84463 | 79402.284 | 99.08 |
| ^3Au | 3 | 0.8522901 | 23.19199 | 187056.063 | 1.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.5437684360
2 ^1Ag -108.4576666187
3 ^1Ag -108.3650605085
1 ^3Ag -108.3926033340
2 ^3Ag -108.3524726718
3 ^3Ag -108.2983859244
1 ^1B3u -108.7577013066
2 ^1B3u -108.4628566083
3 ^1B3u -108.4008848005
1 ^3B3u -108.8472217703
2 ^3B3u -108.5458764824
3 ^3B3u -108.4746622598
1 ^1B2u -108.7577013066
2 ^1B2u -108.4628566083
3 ^1B2u -108.4008848005
1 ^3B2u -108.8472217703
2 ^3B2u -108.5458764824
3 ^3B2u -108.4746622598
1 ^1B1g -108.4774606193
2 ^1B1g -108.4724478156
3 ^1B1g -108.3899268837
1 ^3B1g -108.5429086114
2 ^3B1g -108.5063582152
3 ^3B1g -108.4844230433
1 ^1B1u -108.8800741786
2 ^1B1u -108.6549456441
3 ^1B1u -108.4540628132
1 ^3B1u -108.9919327613
2 ^3B1u -108.9406827249
3 ^3B1u -108.5150193620
1 ^1B2g -108.9213529987
2 ^1B2g -108.4133657316
3 ^1B2g -108.3583367342
1 ^3B2g -108.9736921258
2 ^3B2g -108.4486440685
3 ^3B2g -108.4072509377
1 ^1B3g -108.9213529987
2 ^1B3g -108.4133657316
3 ^1B3g -108.3583367342
1 ^3B3g -108.9736921258
2 ^3B3g -108.4486440685
3 ^3B3g -108.4072509377
1 ^1Au -108.8963562237
2 ^1Au -108.8800747698
3 ^1Au -108.2354601010
1 ^3Au -108.9406832050
2 ^3Au -108.9065413917
3 ^3Au -108.4160346821
Total SCF energy: -108.9523427046
Total RSTAR energy: -109.2683248221
Total CC3 energy: -109.2815682651
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6565723 | 17.86624 | 144100.972 | 0.67 |
| ^1Ag | 2 | 0.7013841 | 19.08563 | 153936.005 | 0.36 |
| ^1Ag | 3 | 0.7283589 | 19.81965 | 159856.304 | 1.37 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6604157 | 17.97083 | 144944.502 | 0.27 |
| ^3Ag | 2 | 0.8341401 | 22.69811 | 183072.595 | 13.30 |
| ^3Ag | 3 | 0.8725893 | 23.74436 | 191511.219 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5013176 | 13.64155 | 110026.500 | 75.40 |
| ^1B3u | 2 | 0.7185075 | 19.55158 | 157694.174 | 15.31 |
| ^1B3u | 3 | 0.7804460 | 21.23702 | 171288.105 | 1.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4198449 | 11.42456 | 92145.301 | 97.10 |
| ^3B3u | 2 | 0.6386276 | 17.37794 | 140162.560 | 1.75 |
| ^3B3u | 3 | 0.6958418 | 18.93482 | 152719.618 | 6.55 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5013176 | 13.64155 | 110026.500 | 75.40 |
| ^1B2u | 2 | 0.7185075 | 19.55158 | 157694.174 | 15.31 |
| ^1B2u | 3 | 0.7804460 | 21.23702 | 171288.105 | 1.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4198449 | 11.42456 | 92145.301 | 97.10 |
| ^3B2u | 2 | 0.6386276 | 17.37794 | 140162.560 | 1.75 |
| ^3B2u | 3 | 0.6958418 | 18.93482 | 152719.618 | 6.55 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7013844 | 19.08564 | 153936.086 | 0.19 |
| ^1B1g | 2 | 0.7336316 | 19.96313 | 161013.530 | 0.00 |
| ^1B1g | 3 | 0.8028377 | 21.84633 | 176202.515 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6604166 | 17.97085 | 144944.690 | 0.27 |
| ^3B1g | 2 | 0.6701585 | 18.23594 | 147082.789 | 0.01 |
| ^3B1g | 3 | 0.7143445 | 19.43830 | 156780.489 | 0.84 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3817578 | 10.38816 | 83786.149 | 96.42 |
| ^1B1u | 2 | 0.5819890 | 15.83673 | 127731.810 | 96.82 |
| ^1B1u | 3 | 0.8094344 | 22.02583 | 177650.322 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2761831 | 7.51533 | 60615.192 | 99.48 |
| ^3B1u | 2 | 0.3251067 | 8.84660 | 71352.663 | 99.45 |
| ^3B1u | 3 | 0.7420695 | 20.19274 | 162865.432 | 91.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3450508 | 9.38931 | 75729.887 | 93.00 |
| ^1B2g | 2 | 0.8269866 | 22.50345 | 181502.574 | 49.30 |
| ^1B2g | 3 | 0.8586810 | 23.36590 | 188458.693 | 66.82 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2930691 | 7.97482 | 64321.230 | 98.58 |
| ^3B2g | 2 | 0.7789068 | 21.19513 | 170950.272 | 19.01 |
| ^3B2g | 3 | 0.8080799 | 21.98897 | 177353.044 | 94.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3450508 | 9.38931 | 75729.887 | 93.00 |
| ^1B3g | 2 | 0.8269866 | 22.50345 | 181502.574 | 49.30 |
| ^1B3g | 3 | 0.8586810 | 23.36590 | 188458.693 | 66.82 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2930691 | 7.97482 | 64321.230 | 98.58 |
| ^3B3g | 2 | 0.7789068 | 21.19513 | 170950.272 | 19.01 |
| ^3B3g | 3 | 0.8080799 | 21.98897 | 177353.044 | 94.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3670620 | 9.98827 | 80560.801 | 97.96 |
| ^1Au | 2 | 0.3817577 | 10.38816 | 83786.130 | 96.42 |
| ^1Au | 3 | 0.9300753 | 25.30864 | 204127.931 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3250998 | 8.84642 | 71351.162 | 99.45 |
| ^3Au | 2 | 0.3556589 | 9.67797 | 78058.104 | 98.96 |
| ^3Au | 3 | 0.7713343 | 20.98907 | 169288.301 | 1.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6249959204
2 ^1Ag -108.5801842131
3 ^1Ag -108.5532093460
1 ^3Ag -108.6211525156
2 ^3Ag -108.4474281411
3 ^3Ag -108.4089789398
1 ^1B3u -108.7802506395
2 ^1B3u -108.5630607326
3 ^1B3u -108.5011222272
1 ^3B3u -108.8617233772
2 ^3B3u -108.6429406469
3 ^3B3u -108.5857264806
1 ^1B2u -108.7802506395
2 ^1B2u -108.5630607326
3 ^1B2u -108.5011222272
1 ^3B2u -108.8617233772
2 ^3B2u -108.6429406469
3 ^3B2u -108.5857264806
1 ^1B1g -108.5801838448
2 ^1B1g -108.5479366345
3 ^1B1g -108.4787305253
1 ^3B1g -108.6211516563
2 ^3B1g -108.6114097604
3 ^3B1g -108.5672237873
1 ^1B1u -108.8998104762
2 ^1B1u -108.6995793105
3 ^1B1u -108.4721338323
1 ^3B1u -109.0053851251
2 ^3B1u -108.9564616092
3 ^3B1u -108.5394987510
1 ^1B2g -108.9365175068
2 ^1B2g -108.4545816816
3 ^1B2g -108.4228872709
1 ^3B2g -108.9884991740
2 ^3B2g -108.5026615065
3 ^3B2g -108.4734883321
1 ^1B3g -108.9365175068
2 ^1B3g -108.4545816816
3 ^1B3g -108.4228872709
1 ^3B3g -108.9884991740
2 ^3B3g -108.5026615065
3 ^3B3g -108.4734883321
1 ^1Au -108.9145062431
2 ^1Au -108.8998105643
3 ^1Au -108.3514929681
1 ^3Au -108.9564684492
2 ^3Au -108.9259093687
3 ^3Au -108.5102340062
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1371.215 259.601
Date and time (Linux) : Wed Oct 9 09:12:33 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 22 minutes 51 seconds
Total wall time used in DALTON: 4 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 09:12:33 2019
Host name : nazare024.cluster
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