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BSE-PES/Data/diatomics/N2/DZ/n2_n2-15.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.75000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.411418 0.000000 1.000000 0.000000
IC 4.411418 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 114561.59 MHz ( 3.821363 cm-1)
@ Nuclear repulsion energy : 32.666666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.823956 -1.436432 -0.375653
Huckel EHT eigenvalues for symmetry : 2
-0.716507
Huckel EHT eigenvalues for symmetry : 3
-0.716507
Huckel EHT eigenvalues for symmetry : 5
-15.736819 -0.783069 -0.121671
Huckel EHT eigenvalues for symmetry : 6
-0.300893
Huckel EHT eigenvalues for symmetry : 7
-0.300893
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -107.713138284 3.88D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983620
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.347056961 7.58D-01 -6.34D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.954830
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.372190149 1.41D-01 -2.51D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964180
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.373735338 2.21D-02 -1.55D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964138
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.373779944 2.13D-03 -4.46D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964223
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.373780458 2.68D-04 -5.14D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964225
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.373780466 1.81D-05 -7.27D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.964226
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.373780466 7.00D-07 -2.62D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 8 iterations !
@ Converged SCF energy, gradient: -108.373780465550 7.00D-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 -15.63290141 -1.66859863 -0.64399863 0.73116447 0.88448854
1.68888847 2.91336902 3.83033016
2 B3u -0.78704257 0.75327606 2.29658442
3 B2u -0.78704257 0.75327606 2.29658442
4 B1g 1.68888847
5 B1u -15.59510317 -0.66243714 0.62961347 1.50224657 2.15684279
2.55055295 4.62620887 5.42761434
6 B2g 0.36239754 1.16722983 3.43918646
7 B3g 0.36239754 1.16722983 3.43918646
8 Au 2.55055295
E(LUMO) : 0.36239754 au (symmetry 6)
- E(HOMO) : -0.64399863 au (symmetry 1)
------------------------------------------
gap : 1.00639616 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 6.40D-04
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.026 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.373780465550
@ Nuclear repulsion: 32.666666666667
@ Electronic energy: -141.040447132216
@ Final gradient norm: 0.000000700301
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.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 0.7044 -0.0787 0.0262 -0.1547 -0.3079 0.0000 0.5321
2 N :s 0.0043 0.5986 0.2358 -0.5679 -1.3611 0.0000 1.1071
3 N :s 0.0007 -0.2129 0.2298 0.2908 1.9117 -0.0000 -1.2580
4 N :pz -0.0070 -0.4326 0.6855 0.5070 -0.4672 -0.0000 -0.1121
5 N :pz 0.0034 0.1810 -0.1281 -1.5115 0.2927 -0.0000 0.9245
6 N :dxx -0.0019 -0.0094 0.0077 -0.0158 -0.1126 -0.2989 0.4271
7 N :dyy -0.0019 -0.0094 0.0077 -0.0158 -0.1126 0.2989 0.4271
8 N :dzz 0.0007 0.0315 -0.0290 -0.0060 -0.2094 0.0000 -0.4321
Orbital 8
1 N :s 0.7578
2 N :s 3.6972
3 N :s -1.4595
4 N :pz 0.1708
5 N :pz 0.1773
6 N :dxx -0.3809
7 N :dyy -0.3809
8 N :dzz -0.9690
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6795 -0.7802 0.6016
2 N :px -0.1434 0.9739 -0.4028
3 N :dxz -0.0530 0.0838 0.6592
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6795 -0.7802 0.6016
2 N :py -0.1434 0.9739 -0.4028
3 N :dyz -0.0530 0.0838 0.6592
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.5979
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7118 -0.0088 -0.0204 -0.5772 -0.2443 -0.0000 -0.0105
2 N :s 0.0145 0.5596 0.2869 -2.0634 -1.3235 -0.0000 1.5999
3 N :s -0.0041 0.0390 10.0765 13.6206 10.3122 0.0000 8.8608
4 N :pz -0.0079 0.3799 0.1221 -0.7982 0.2820 -0.0000 -0.3932
5 N :pz 0.0028 0.0006 -4.3898 -3.5895 -3.5087 -0.0000 -2.7221
6 N :dxx -0.0014 0.0046 -0.0239 -0.0687 -0.2627 -0.4560 -0.7844
7 N :dyy -0.0014 0.0046 -0.0239 -0.0687 -0.2627 0.4560 -0.7844
8 N :dzz 0.0003 -0.0028 0.0326 -0.1461 0.3106 0.0000 -0.4465
Orbital 8
1 N :s 1.5391
2 N :s 5.0074
3 N :s -4.0659
4 N :pz -3.1393
5 N :pz 1.5658
6 N :dxx -0.0989
7 N :dyy -0.0989
8 N :dzz 0.7510
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.5317 -1.0494 -1.5086
2 N :px 0.8739 1.8834 0.0078
3 N :dxz -0.0001 -0.2571 1.4800
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.5317 -1.0494 -1.5086
2 N :py 0.8739 1.8834 0.0078
3 N :dyz -0.0001 -0.2571 1.4800
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.9120
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 08:25:51 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster MP2 energy : -108.6196585001838315
Iter. 1: Coupled cluster CC2 energy : -108.6196527087036543
Iter. 2: Coupled cluster CC2 energy : -108.6206434343817335
Iter. 3: Coupled cluster CC2 energy : -108.6206950884564293
Iter. 4: Coupled cluster CC2 energy : -108.6206887000454913
Iter. 5: Coupled cluster CC2 energy : -108.6206886311116904
Iter. 6: Coupled cluster CC2 energy : -108.6206886904023037
Iter. 7: Coupled cluster CC2 energy : -108.6206886885814242
CC2 energy converged to within 0.10D-07 is -108.620688688581
Final 2-norm of the CC vector function: 1.00847389D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3737804655
Total MP2 energy: -108.6196585002
Total CC2 energy: -108.6206886886
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9233590508 25.1258778949
2 0.9798125124 26.6620547297
3 1.1026623264 30.0049682169
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.697329637788130
@@ 1 2 -107.640876176143436
@@ 1 3 -107.518026362202562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1419 %
Double Excitation Contribution : 2.8581 %
||T1||/||T2|| : 5.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.303542 |
| 5 5 | 1 2 | 26 | | 0.904591 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.037876 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.037278 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.041587 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.060884 |
| 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.034343 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.060884 |
| 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.034343 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.040173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197121
Printed all double excitations greater than 0.033812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0278 %
Double Excitation Contribution : 3.9722 %
||T1||/||T2|| : 4.9168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.907379 |
| 5 5 | 1 2 | 26 | | -0.329652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.045201 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.056150 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.056150 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.077500 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.077500 |
| 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.040075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4281 %
Double Excitation Contribution : 3.5719 %
||T1||/||T2|| : 5.1958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.934618 |
| 2 2 | 1 1 | 16 | | -0.207205 |
| 3 3 | 1 1 | 18 | | -0.207205 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | -0.039716 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | -0.039716 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.068783 |
| 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.038989 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.068783 |
| 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.038989 |
| 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.040726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037799
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8281308540 22.5345868454
2 0.9598510022 26.1188744046
3 1.0145055931 27.6061014775
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.792557834542663
@@ 1 2 -107.660837686403710
@@ 1 3 -107.606183095464743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5347 %
Double Excitation Contribution (+/-): 0.1305 % / 0.3348 %
||T1||/||T2|| : 14.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.488865 |
| 1 1 | 2 3 | 12 | | -0.234445 |
| 5 5 | 1 2 | 26 | | 0.829143 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.018768 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.018768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7306 %
Double Excitation Contribution (+/-): 0.4005 % / 0.8690 %
||T1||/||T2|| : 8.8190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.850053 |
| 1 1 | 2 3 | 12 | | 0.281060 |
| 5 5 | 1 2 | 26 | | -0.392836 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027250 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027250 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026503 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026503 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.036011 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.036011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7380 %
Double Excitation Contribution (+/-): 0.4577 % / 0.8043 %
||T1||/||T2|| : 8.8453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.757430 |
| 2 2 | 1 1 | 16 | | 0.356560 |
| 3 3 | 1 1 | 18 | | 0.356560 |
| 5 5 | 1 2 | 26 | | 0.350464 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 16 8 | (+) 624 | -0.023098 |
| 7 1 5 3 | 1 2 2 1 | 16 9 | (+) 796 | -0.023098 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.023416 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026750 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.023416 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026750 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.030205 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.030205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022468
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6365833762 17.3223148319
2 0.9528591746 25.9286170980
3 1.1428377856 31.0981980727
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.984105312365060
@@ 2 2 -107.667829513981133
@@ 2 3 -107.477850903014328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5828 %
Double Excitation Contribution : 3.4172 %
||T1||/||T2|| : 5.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.973483 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.095200 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.040613 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.073949 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.039067 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.044347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1019 %
Double Excitation Contribution : 2.8981 %
||T1||/||T2|| : 5.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.980143 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.050170 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041483 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.064585 |
| 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.035669 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.065506 |
| 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.035798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7480 %
Double Excitation Contribution : 2.2520 %
||T1||/||T2|| : 6.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.981675 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.057454 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.044894 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.048616 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.045055 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.034250 |
| 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | -0.032439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030013
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5288504317 14.3907522870
2 0.9245840787 25.1592126007
3 1.1160022914 30.3679671307
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.091838256864889
@@ 2 2 -107.696104609853947
@@ 2 3 -107.504686397174382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2492 %
Double Excitation Contribution (+/-): 0.1936 % / 0.5572 %
||T1||/||T2|| : 11.4973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.982950 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.023434 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017446 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.023558 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.033563 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018410 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1561 %
Double Excitation Contribution (+/-): 0.2427 % / 0.6013 %
||T1||/||T2|| : 10.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.985168 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023952 |
| 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.021205 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019844 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.031417 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.031655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4155 %
Double Excitation Contribution (+/-): 0.1359 % / 0.4486 %
||T1||/||T2|| : 13.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.978073 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.021640 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | -0.016782 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.022078 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.015909 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.021829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015291
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6365833762 17.3223148319
2 0.9528591746 25.9286170980
3 1.1428377856 31.0981980727
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.984105312365060
@@ 3 2 -107.667829513981133
@@ 3 3 -107.477850903014328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5828 %
Double Excitation Contribution : 3.4172 %
||T1||/||T2|| : 5.3163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.973483 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.073949 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.039067 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.095200 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.040613 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.044347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1019 %
Double Excitation Contribution : 2.8981 %
||T1||/||T2|| : 5.7884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.980143 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.050170 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.041483 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.065506 |
| 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.035798 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.064585 |
| 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.035669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7480 %
Double Excitation Contribution : 2.2520 %
||T1||/||T2|| : 6.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.981675 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.057454 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.048616 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.045055 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.044894 |
| 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.032439 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.034250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030013
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5288504317 14.3907522870
2 0.9245840787 25.1592126007
3 1.1160022914 30.3679671307
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.091838256864889
@@ 3 2 -107.696104609853961
@@ 3 3 -107.504686397174382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2492 %
Double Excitation Contribution (+/-): 0.1936 % / 0.5572 %
||T1||/||T2|| : 11.4973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.982950 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.033563 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018410 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.023434 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017446 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020861 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.023558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1561 %
Double Excitation Contribution (+/-): 0.2427 % / 0.6013 %
||T1||/||T2|| : 10.8396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.985168 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023952 |
| 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.021205 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.019844 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.031655 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.031417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4155 %
Double Excitation Contribution (+/-): 0.1359 % / 0.4486 %
||T1||/||T2|| : 13.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.978073 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.021640 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.015909 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.021829 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.022078 |
| 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | 0.016782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.015291
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.739
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1109150825 30.2295371350
2 1.1145937097 30.3296376722
3 1.7894649514 48.6938183235
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.509773606063675
@@ 4 2 -107.506094978898744
@@ 4 3 -106.831223737154474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0951 %
Double Excitation Contribution : 1.9049 %
||T1||/||T2|| : 7.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.700331 |
| 3 2 | 1 1 | 4 | | 0.700331 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.030449 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.030449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution : 1.7877 %
||T1||/||T2|| : 7.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.700758 |
| 3 2 | 1 1 | 4 | | 0.700758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008263 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.006145 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.008044 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008263 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | -0.006145 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.006375 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.008044 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.006375 |
| 4 2 2 1 | 1 1 1 2 | 7 3 | 43 | 0.006239 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.018191 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.018191 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.009258 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.007015 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.007015 |
| 1 2 3 1 | 1 2 1 3 | 8 6 | 98 | -0.005790 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.018068 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.008475 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.019422 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.006224 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.018191 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.007015 |
| 3 1 1 2 | 1 2 2 1 | 3 8 | 129 | -0.006239 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.009258 |
| 3 1 1 2 | 2 3 3 1 | 6 9 | 150 | 0.005790 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.018191 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.007015 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 115 | -0.005633 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | 169 | -0.005633 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.012445 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | 135 | -0.005633 |
| 1 1 3 2 | 5 2 1 1 | 12 8 | 138 | 0.005633 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.012445 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.012445 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.012445 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.021080 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.018068 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.019422 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.008475 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.006224 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.021080 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.010137 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.006969 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.010137 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.026003 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.005686 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.026003 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.018621 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.009708 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.010137 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.015807 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.007092 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.007384 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.015340 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.010137 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.015807 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.015340 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | 0.006969 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.026003 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.026003 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | 0.005686 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.018621 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.009708 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.007092 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.007384 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.007384 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.007384 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.007309 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.006791 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.017525 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.006208 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.007309 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.006858 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.006745 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | 0.005373 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.006858 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.006791 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.017525 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.006208 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.006745 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.005373 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.006858 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.006858 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.007830 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.007830 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.007665 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.006517 |
| 8 5 1 1 | 1 2 2 3 | 2 14 | 1148 | 0.006965 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.021831 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.014092 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.008859 |
| 8 5 1 1 | 1 6 2 3 | 2 18 | 1192 | -0.006056 |
| 8 5 1 1 | 1 6 3 3 | 3 18 | 1193 | 0.005805 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.006923 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.005645 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.005638 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.023857 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.014092 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.006310 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.006096 |
| 6 5 3 1 | 1 2 1 3 | 7 14 | 1153 | 0.006341 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.007100 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.005638 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.006923 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.005645 |
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.007665 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.007100 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.006517 |
| 7 7 2 3 | 2 2 1 1 | 5 23 | 1250 | -0.006965 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.023857 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.014092 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.021831 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.014092 |
| 4 7 5 3 | 1 2 1 1 | 10 23 | 1255 | -0.006341 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.008859 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | 0.006310 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | -0.006096 |
| 6 1 3 5 | 2 3 1 1 | 8 27 | 1297 | 0.006056 |
| 6 1 3 5 | 3 3 1 1 | 9 27 | 1298 | -0.005805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9992
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.005348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5583 %
Double Excitation Contribution : 6.4417 %
||T1||/||T2|| : 3.8110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | 0.965396 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.196546 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.060913 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.060913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.193451
Printed all double excitations greater than 0.050761
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 6
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 1.0868819953 29.5755635639
2 1.1156420525 30.3581645304
3 1.7766325776 48.3446316686
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.533806693323200
@@ 4 2 -107.505046636115352
@@ 4 3 -106.844056110994700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4993 %
Double Excitation Contribution (+/-): 0.1087 % / 0.3920 %
||T1||/||T2|| : 14.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.705281 |
| 3 2 | 1 1 | 4 | | 0.705281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004132 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | -0.003086 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004032 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004132 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.003086 |
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003560 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.003173 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003560 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004032 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003173 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.004492 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007053 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005220 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009034 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.004556 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.003523 |
| 1 2 3 1 | 1 2 1 3 | 8 6 | (-) 98 | -0.002890 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.005613 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.008989 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.004219 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.009562 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.003106 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005220 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.009034 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.003523 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004492 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004556 |
| 3 1 1 2 | 2 3 3 1 | 6 9 | (-) 150 | 0.002890 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007053 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 169 | -0.003458 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.004265 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006200 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004265 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008513 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006200 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005538 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.007211 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010414 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005613 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.008989 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009562 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004219 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003106 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.005538 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.007211 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.010414 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.003108 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.003480 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004024 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.005065 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.003458 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.012155 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003124 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.010660 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.005882 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.009224 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003936 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.004834 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.007084 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.007842 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.003538 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003688 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003014 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.007599 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005681 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004024 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005065 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003458 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.007084 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.007842 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003014 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007599 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005681 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003108 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003480 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.010660 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.012155 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003124 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.005882 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.009224 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003936 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.004834 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003538 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003688 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.003618 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003374 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008641 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003075 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003618 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.003425 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.002960 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.002971 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.003374 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.008641 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.003075 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.002960 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.002971 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.003425 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003907 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003907 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.003203 |
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.003471 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.009405 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.005737 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004394 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.003427 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008036 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.011821 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.007008 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003167 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | -0.003058 |
| 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | -0.003152 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.003511 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003427 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003511 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.003203 |
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003471 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008036 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.011821 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007008 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.009405 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005737 |
| 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003152 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004394 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003167 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.003058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199499
Printed all double excitations greater than 0.002831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4384 %
Double Excitation Contribution (+/-): 0.1110 % / 0.4506 %
||T1||/||T2|| : 13.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.705118 |
| 3 2 | 1 1 | 4 | | -0.705118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009696 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004156 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004398 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004049 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004156 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006185 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.004398 |
| 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | 0.003589 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.003209 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003589 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004049 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.003209 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.004577 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.007108 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | -0.004054 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.007108 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.004643 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.005675 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.009093 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.004266 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.009785 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.003133 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.004054 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.007108 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.004577 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.004643 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007108 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.004072 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.004757 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.005035 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004299 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.005035 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.004250 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004299 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004299 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004299 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 188 | 0.003657 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.005647 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.007334 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.010612 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.005675 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009093 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.009785 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.004266 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.003133 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.005647 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.007334 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.010612 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.005102 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | 0.003135 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.003507 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | -0.004054 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.005102 |
| 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | 0.003477 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014602 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.003151 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.011572 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.005979 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.009375 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.003979 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.004886 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.005102 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.007191 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.007957 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.003570 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.003717 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | 0.003061 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.007721 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005736 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004054 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.005102 |
| 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.003477 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.007191 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.007957 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003061 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.007721 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005736 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.003135 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.003507 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.011572 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.014602 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003151 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.005979 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.009375 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003979 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.004886 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.003570 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.003717 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003717 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.003717 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.003678 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.003418 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.008829 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.003124 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.003678 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.003009 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.003418 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.008829 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.003124 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.003009 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.003941 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003941 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.003278 |
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | 0.003504 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.009550 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.005804 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004456 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.003486 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009170 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.005288 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.013438 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.008377 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.003637 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | (-) 1196 | 0.003604 |
| 6 5 3 1 | 1 2 1 3 | 7 14 | (-) 1153 | 0.003190 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.003577 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.005288 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.003486 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.003577 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.003278 |
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003504 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009170 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.013438 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.008377 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.009550 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.005804 |
| 4 7 5 3 | 1 2 1 1 | 10 23 | (-) 1255 | -0.003190 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004456 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003637 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | (-) 1295 | -0.003604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2037 %
Double Excitation Contribution (+/-): 0.2153 % / 0.5810 %
||T1||/||T2|| : 11.1618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.992202 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 16 7 | (+) 124 | 0.021382 |
| 1 6 3 5 | 5 1 1 2 | 12 16 | (+) 282 | 0.021382 |
| 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | 0.030145 |
| 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | -0.019388 |
| 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | 0.030145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017847
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7107483594 19.3404466850
2 0.8528328855 23.2067633140
3 0.8957521482 24.3746558606
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.909940329154608
@@ 5 2 -107.767855803090185
@@ 5 3 -107.724936540415271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1972 %
Double Excitation Contribution : 1.8028 %
||T1||/||T2|| : 7.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.693550 |
| 7 3 | 1 1 | 22 | | -0.693550 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036458 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4307 %
Double Excitation Contribution : 2.5693 %
||T1||/||T2|| : 6.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | -0.201688 |
| 5 1 | 1 3 | 13 | | 0.630762 |
| 6 2 | 1 1 | 19 | | -0.512561 |
| 7 3 | 1 1 | 22 | | -0.512561 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.039459 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.032214 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.032214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9904 %
Double Excitation Contribution : 3.0096 %
||T1||/||T2|| : 5.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.252065 |
| 5 1 | 1 3 | 13 | | 0.704651 |
| 6 2 | 1 1 | 19 | | 0.427367 |
| 7 3 | 1 1 | 22 | | 0.427367 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.039977 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.047637 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.060959 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.060959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034696
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6194071734 16.8549265768
2 0.6619016174 18.0112592204
3 0.8138364611 22.1456166274
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.001281515218778
@@ 5 2 -107.958787071177397
@@ 5 3 -107.806852227470387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6053 %
Double Excitation Contribution (+/-): 0.1224 % / 0.2723 %
||T1||/||T2|| : 15.8861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686481 |
| 7 3 | 1 1 | 22 | | 0.686481 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.003126 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003126 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.002602 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003091 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002602 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003091 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004513 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004334 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | -0.002955 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005157 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007818 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | -0.002773 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.002709 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.002958 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012044 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009970 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.002824 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.004350 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003725 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006567 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003943 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003553 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004245 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004080 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006281 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | 0.002982 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003678 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.002907 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003458 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004513 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004334 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002955 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005157 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.007818 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.002773 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003553 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004245 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004080 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006281 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007947 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.002907 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002931 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002709 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.002958 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006093 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009970 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004348 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003458 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002982 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003678 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.007913 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.002824 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012044 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004350 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003725 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006567 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003943 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.003233 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004496 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003233 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004496 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002515 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009191 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002549 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009191 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005108 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.003491 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002742 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003220 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002991 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004545 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003898 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003383 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.003797 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005582 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005582 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003572 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003111 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003556 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003735 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004899 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.002559 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006475 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.004706 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.002886 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003929 |
| 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002526 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007601 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.007601 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003449 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002526 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007384 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003788 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009191 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002515 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009191 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002549 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005108 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003491 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002742 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003220 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002991 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005582 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004545 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003898 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003383 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003797 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005582 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002526 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003572 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003556 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006475 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.004706 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002559 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003929 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003735 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004899 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.007601 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.002886 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003111 |
| 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002526 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007384 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007601 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003449 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003788 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004334 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004334 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006093 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007947 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004348 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.007913 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.002513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5817 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3094 %
||T1||/||T2|| : 15.4290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692709 |
| 7 3 | 1 1 | 22 | | 0.692709 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.002606 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003179 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.002606 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003179 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004628 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004583 |
| 7 2 3 2 | 2 2 1 1 | 23 17 | (+) 567 | 0.002925 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005726 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.008271 |
| 1 2 5 2 | 2 2 1 1 | 26 17 | (+) 570 | 0.002771 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002750 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003102 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012384 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007838 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.009533 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.006427 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.004118 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005763 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.004440 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003846 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004269 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004371 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006153 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003402 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003757 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.009330 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004955 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003355 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004628 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004583 |
| 5 5 1 5 | 2 1 3 1 | 14 20 | (+) 660 | -0.002925 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005726 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008271 |
| 5 5 1 5 | 5 1 3 1 | 17 20 | (+) 663 | -0.002771 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003846 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004269 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004371 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006153 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003626 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.009330 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003355 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002750 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003102 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.009156 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007838 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003855 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004955 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003402 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003757 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003936 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.009533 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012384 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.006427 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004118 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005763 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004440 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.002904 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004401 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.002904 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004401 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.002701 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009274 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002620 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006043 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.005287 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003616 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.002879 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003375 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003044 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004648 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003981 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003518 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.003830 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.005519 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003607 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | 0.003071 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003542 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.003396 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.004499 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003881 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.005182 |
| 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.002788 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006284 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.005847 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003674 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002831 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003672 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003441 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.007299 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003439 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002589 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003605 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003710 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006043 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002701 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009274 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002620 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005287 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003616 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002879 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003375 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003044 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004648 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003981 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003518 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.003830 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005519 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.002589 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.003396 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003607 |
| 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002676 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003542 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.004499 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003605 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006284 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.005847 |
| 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.002788 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003672 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003881 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.005182 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003674 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.002831 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003071 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003441 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.007299 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003439 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003710 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004409 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.005030 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.002775 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.003008 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003321 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004351 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004409 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.005030 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.002775 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.003008 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.009156 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003626 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003855 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003936 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003321 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.002587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3619 %
Double Excitation Contribution (+/-): 0.1833 % / 0.4547 %
||T1||/||T2|| : 12.4791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.362390 |
| 5 1 | 1 3 | 13 | | 0.898483 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016125 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.024285 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.024285 |
| 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | 0.017353 |
| 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | 0.017353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015976
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5627323499 15.3127261800
2 0.9774425212 26.5975639886
3 1.0722731539 29.1780367676
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.057956338699199
@@ 6 2 -107.643246167341147
@@ 6 3 -107.548415534727042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9218 %
Double Excitation Contribution : 3.0782 %
||T1||/||T2|| : 5.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.973731 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.036962 |
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.038742 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.088207 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.067579 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036865 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.042182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0257 %
Double Excitation Contribution : 2.9743 %
||T1||/||T2|| : 5.7115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.981280 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.035768 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.067395 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.067814 |
| 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.036366 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054712 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038215 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.035828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0323 %
Double Excitation Contribution : 2.9677 %
||T1||/||T2|| : 5.7180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982080 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | -0.035372 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.057090 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.055230 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.050026 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.066532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034454
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4984046252 13.5622797486
2 0.9605765750 26.1386182447
3 1.0573582957 28.7721828319
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.122284063370145
@@ 6 2 -107.660112113606317
@@ 6 3 -107.563330392879195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2581 %
Double Excitation Contribution (+/-): 0.2075 % / 0.5344 %
||T1||/||T2|| : 11.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.982160 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.021912 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.032390 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017922 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020115 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.021876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1696 %
Double Excitation Contribution (+/-): 0.2313 % / 0.5991 %
||T1||/||T2|| : 10.9279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.978927 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.025052 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.031969 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.022430 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.032309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0957 %
Double Excitation Contribution (+/-): 0.2427 % / 0.6616 %
||T1||/||T2|| : 10.4679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.982289 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.028214 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.029172 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.024693 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.023482 |
| 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.023775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019019
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5627323499 15.3127261800
2 0.9774425212 26.5975639886
3 1.0722731539 29.1780367676
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.057956338699185
@@ 7 2 -107.643246167341161
@@ 7 3 -107.548415534727042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9218 %
Double Excitation Contribution : 3.0782 %
||T1||/||T2|| : 5.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.973731 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.036962 |
| 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.036865 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.088207 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.067579 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.038742 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.042182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0257 %
Double Excitation Contribution : 2.9743 %
||T1||/||T2|| : 5.7115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.981280 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.036366 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.067395 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.067814 |
| 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.035768 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.054712 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.038215 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.035828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0323 %
Double Excitation Contribution : 2.9677 %
||T1||/||T2|| : 5.7180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982080 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | -0.035372 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.057090 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.050026 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.055230 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.066532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197010
Printed all double excitations greater than 0.034454
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4984046252 13.5622797486
2 0.9605765750 26.1386182447
3 1.0573582957 28.7721828319
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.122284063370145
@@ 7 2 -107.660112113606317
@@ 7 3 -107.563330392879180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2581 %
Double Excitation Contribution (+/-): 0.2075 % / 0.5344 %
||T1||/||T2|| : 11.5664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.982160 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.017922 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.021912 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.021876 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.032390 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1696 %
Double Excitation Contribution (+/-): 0.2313 % / 0.5991 %
||T1||/||T2|| : 10.9279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.978927 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.025052 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.031969 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.022430 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.032309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0957 %
Double Excitation Contribution (+/-): 0.2427 % / 0.6616 %
||T1||/||T2|| : 10.4679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.982289 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.028214 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.023775 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.024693 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.029172 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.023482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019019
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6994963559 19.0342640943
2 0.7107488389 19.3404597311
3 1.4631333263 39.8138830917
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.921192332664958
@@ 8 2 -107.909939849717176
@@ 8 3 -107.157555362306397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5397 %
Double Excitation Contribution : 1.4603 %
||T1||/||T2|| : 8.2146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.692741 |
| 7 2 | 1 1 | 4 | | 0.692741 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.005126 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006301 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.005125 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006301 |
| 1 3 5 2 | 5 1 1 1 | 29 4 | 131 | -0.004972 |
| 1 3 5 2 | 2 1 2 1 | 31 4 | 133 | 0.004972 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.010118 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.006083 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.011193 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.015840 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.008761 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.007696 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008503 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.006305 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.009819 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008503 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.010118 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.006083 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.015839 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.011194 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.008761 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.006306 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.009819 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.007696 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.005726 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008758 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.005725 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008758 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019246 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019246 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011033 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.007507 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006255 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011909 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.005397 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009460 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008128 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007291 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.007907 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011909 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.006690 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.008827 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.008827 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005118 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.006690 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.015526 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.004862 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | 502 | -0.005013 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.015526 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.004862 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005118 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007684 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019246 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019246 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011032 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.007507 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006255 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.005397 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009460 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008128 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007291 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.007907 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011909 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011909 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005118 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.006690 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.006690 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | 880 | 0.005012 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.015526 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.004862 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.008827 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.008827 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005118 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.015526 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.004862 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007684 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.004893 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.010118 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018873 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006358 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.008761 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008850 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.017237 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | 1131 | -0.005426 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.012500 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.006083 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.006282 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.013498 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.013615 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.011888 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008959 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | 1125 | -0.005077 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.023375 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011004 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.008353 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.015005 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.006083 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.006282 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | 1218 | 0.005077 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.004894 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018873 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006359 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.023375 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.010118 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011005 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.017236 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | 1224 | 0.005425 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.013497 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.015005 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.011888 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008959 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.008354 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.008761 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.013614 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008849 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.012501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.004834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1972 %
Double Excitation Contribution : 1.8028 %
||T1||/||T2|| : 7.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.693549 |
| 7 2 | 1 1 | 4 | | 0.693550 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036461 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4392 %
Double Excitation Contribution : 3.5608 %
||T1||/||T2|| : 5.2042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | -0.686085 |
| 7 2 | 2 1 | 5 | | 0.686035 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.038461 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.038458 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.040707 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.037808 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.042789 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.040706 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.042787 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.037818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196407
Printed all double excitations greater than 0.037740
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6619021637 18.0112740848
2 0.6975436324 18.9811277839
3 1.4375927712 39.1188892339
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.958786524921038
@@ 8 2 -107.923145056202628
@@ 8 3 -107.183095917405467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5817 %
Double Excitation Contribution (+/-): 0.1089 % / 0.3094 %
||T1||/||T2|| : 15.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692703 |
| 7 2 | 1 1 | 4 | | 0.692715 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.002606 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003179 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.002606 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003179 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004584 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005240 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006482 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003968 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.003582 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.004744 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003967 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004584 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009155 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003936 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006482 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005239 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003627 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.003581 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003855 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004745 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.002904 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004402 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.002904 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004401 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009275 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002701 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006043 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002620 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005288 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.003617 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.002879 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003374 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003044 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005519 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004648 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003981 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003518 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.003830 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003607 |
| 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003071 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003542 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004499 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002589 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003605 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.003397 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003881 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.005182 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003321 |
| 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.002789 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006283 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.005847 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003675 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002831 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003673 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007299 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003439 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003441 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003710 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002701 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006044 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002620 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009275 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005287 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.003617 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.002879 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003375 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003044 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004648 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003981 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003518 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.003830 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005519 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.003397 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003607 |
| 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | 0.002676 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003441 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006282 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.005846 |
| 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.002789 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003673 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007299 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003675 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002831 |
| 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003071 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003542 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004499 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003881 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.005182 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002589 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003605 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003321 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003439 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003710 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004410 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005030 |
| 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.002925 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008979 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003139 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004351 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003846 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004269 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005725 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.008269 |
| 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.002770 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004372 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.006154 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002774 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003008 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.002750 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003102 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.006426 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.005393 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005763 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004440 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004628 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011239 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004206 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004118 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.007341 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002775 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003008 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.002750 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003102 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004628 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009155 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008979 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003936 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003138 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011239 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004409 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.005030 |
| 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | -0.002925 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004206 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005725 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.008269 |
| 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | -0.002770 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.006425 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003627 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.007342 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003855 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005763 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004440 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.004118 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004351 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.005393 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003846 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004270 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004372 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.006154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199581
Printed all double excitations greater than 0.002587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4352 %
Double Excitation Contribution (+/-): 0.1353 % / 0.4295 %
||T1||/||T2|| : 13.2685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.695705 |
| 7 2 | 1 1 | 4 | | 0.695706 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.017979 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.017979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9955 %
Double Excitation Contribution (+/-): 0.1906 % / 0.8139 %
||T1||/||T2|| : 9.9273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | 0.691073 |
| 7 2 | 2 1 | 5 | | 0.691082 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.020621 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.020618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020045
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -108.6206886885814242
Iter. 1: Coupled cluster CCSD energy : -108.6292295760071624
Iter. 2: Coupled cluster CCSD energy : -108.6334640910590394
Iter. 3: Coupled cluster CCSD energy : -108.6333929997501855
Iter. 4: Coupled cluster CCSD energy : -108.6334538574159581
Iter. 5: Coupled cluster CCSD energy : -108.6334579481686262
Iter. 6: Coupled cluster CCSD energy : -108.6334582227166834
Iter. 7: Coupled cluster CCSD energy : -108.6334584473889606
Iter. 8: Coupled cluster CCSD energy : -108.6334584347811472
Iter. 9: Coupled cluster CCSD energy : -108.6334584321938621
CCSD energy converged to within 0.10D-07 is -108.633458432194
Final 2-norm of the CC vector function: 1.15071079D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6206886886
Total CCSD energy: -108.6334584322
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9165840241 24.9415200395
2 0.9778384010 26.6083364251
3 1.0936681641 29.7602246123
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.716874408130323
@@ 1 2 -107.655620031184398
@@ 1 3 -107.539790268063911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3527 %
Double Excitation Contribution : 4.6473 %
||T1||/||T2|| : 4.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.346476 |
| 5 5 | 1 2 | 26 | | 0.875776 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.052229 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.050849 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.051236 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.064605 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.064605 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.047274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6065 %
Double Excitation Contribution : 5.3935 %
||T1||/||T2|| : 4.1882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.884904 |
| 5 5 | 1 2 | 26 | | -0.371251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.059147 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.058967 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.058967 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.085829 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.085829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2857 %
Double Excitation Contribution : 5.7143 %
||T1||/||T2|| : 4.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 12 | | 0.917821 |
| 2 2 | 1 1 | 16 | | -0.218955 |
| 3 3 | 1 1 | 18 | | -0.218955 |
+-----------------------------------------------------------------------------+
| 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | -0.058851 |
| 6 1 5 2 | 1 2 2 1 | 16 8 | 624 | 0.050296 |
| 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | -0.058851 |
| 7 1 5 3 | 1 2 2 1 | 16 9 | 796 | 0.050296 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.078238 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.078238 |
| 6 6 1 1 | 2 1 3 3 | 8 7 | 1513 | -0.049542 |
| 7 7 1 1 | 2 1 3 3 | 8 7 | 1723 | -0.049542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194202
Printed all double excitations greater than 0.047809
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8252044079 22.4549541939
2 0.9577657532 26.0621318931
3 1.0137992461 27.5868807963
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.808254024338098
@@ 1 2 -107.675692679007753
@@ 1 3 -107.619659186133305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2796 %
Double Excitation Contribution (+/-): 0.1280 % / 0.5924 %
||T1||/||T2|| : 11.7392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.497800 |
| 1 1 | 2 3 | 12 | | -0.236805 |
| 5 5 | 1 2 | 26 | | 0.821931 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.021500 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.021500 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.020052 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.020052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5519 %
Double Excitation Contribution (+/-): 0.3159 % / 1.1321 %
||T1||/||T2|| : 8.2497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.828745 |
| 1 1 | 2 3 | 12 | | 0.347560 |
| 5 5 | 1 2 | 26 | | -0.375339 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.028191 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.026128 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.026128 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039257 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4868 %
Double Excitation Contribution (+/-): 0.4204 % / 1.0928 %
||T1||/||T2|| : 8.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.223648 |
| 1 1 | 2 3 | 12 | | 0.710897 |
| 2 2 | 1 1 | 16 | | 0.376760 |
| 3 3 | 1 1 | 18 | | 0.376760 |
| 5 5 | 1 2 | 26 | | 0.371439 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.028427 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.028427 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.033239 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.033239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024602
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6283630162 17.0986274558
2 0.9455855851 25.7306926599
3 1.1337211106 30.8501207288
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.005095416042550
@@ 2 2 -107.687872847081564
@@ 2 3 -107.499737321546519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1648 %
Double Excitation Contribution : 5.8352 %
||T1||/||T2|| : 4.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.961053 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.141685 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.049703 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.090684 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.051328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4768 %
Double Excitation Contribution : 4.5232 %
||T1||/||T2|| : 4.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.972439 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.067253 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.045607 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.072988 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.076864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2176 %
Double Excitation Contribution : 3.7824 %
||T1||/||T2|| : 5.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.975271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.062525 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.046215 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.062076 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.058178 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.051261 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.051633 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.044978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038897
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5258210854 14.3083195799
2 0.9179794623 24.9794918442
3 1.1079365196 30.1484863159
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.107637346815920
@@ 2 2 -107.715478969943049
@@ 2 3 -107.525521912562397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9618 %
Double Excitation Contribution (+/-): 0.1747 % / 0.8635 %
||T1||/||T2|| : 9.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.981151 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025662 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.024751 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045416 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021671 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.024982 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.020459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7961 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9813 %
||T1||/||T2|| : 9.0589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.983584 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.022776 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.022404 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.037765 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.037552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0843 %
Double Excitation Contribution (+/-): 0.1466 % / 0.7691 %
||T1||/||T2|| : 10.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.022906 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.023846 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.019996 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.030420 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.026380 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.024912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019138
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6283630162 17.0986274558
2 0.9455855851 25.7306926599
3 1.1337211106 30.8501207288
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.005095416042550
@@ 3 2 -107.687872847081564
@@ 3 3 -107.499737321546519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1648 %
Double Excitation Contribution : 5.8352 %
||T1||/||T2|| : 4.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.961053 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.090684 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.141685 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.049703 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.051328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194077
Printed all double excitations greater than 0.048312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4768 %
Double Excitation Contribution : 4.5232 %
||T1||/||T2|| : 4.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.972439 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.067253 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.045607 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.076864 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.072988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2176 %
Double Excitation Contribution : 3.7824 %
||T1||/||T2|| : 5.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.975271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.062525 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.062076 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.058178 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.046215 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.051261 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.051633 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.044978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038897
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5258210854 14.3083195799
2 0.9179794623 24.9794918442
3 1.1079365196 30.1484863159
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.107637346815920
@@ 3 2 -107.715478969943049
@@ 3 3 -107.525521912562397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9618 %
Double Excitation Contribution (+/-): 0.1747 % / 0.8635 %
||T1||/||T2|| : 9.7634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.981151 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045416 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021671 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025662 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.024982 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.024751 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.020459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7961 %
Double Excitation Contribution (+/-): 0.2226 % / 0.9813 %
||T1||/||T2|| : 9.0589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.983584 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.022776 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.022404 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.037552 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.037765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0843 %
Double Excitation Contribution (+/-): 0.1466 % / 0.7691 %
||T1||/||T2|| : 10.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.022906 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.019996 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.030420 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.023846 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.026380 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.024912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019138
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0986606609 29.8960773597
2 1.1016844385 29.9783585351
3 1.1149318744 30.3388396025
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.534797771308021
@@ 4 2 -107.531773993657993
@@ 4 3 -107.518526557782607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.8961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution : 3.5766 %
||T1||/||T2|| : 5.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.694326 |
| 3 2 | 1 1 | 4 | | 0.694326 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.018634 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008715 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.008906 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009128 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008715 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.008906 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010575 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009128 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010575 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.019483 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015626 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.013767 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008884 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.022106 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.011822 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.031760 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.011437 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015626 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.013767 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.019483 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008884 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.009948 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.011512 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.012888 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.011512 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.011194 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008088 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.012888 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008088 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.033273 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.022106 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.031760 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.011822 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.011437 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.033273 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | 0.011646 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009604 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012489 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.036914 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.007842 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.035061 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.026024 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011129 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.019245 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009248 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010265 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.020859 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.007877 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012489 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.019245 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.020859 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.007877 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009604 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.035061 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.036914 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | -0.007842 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.026024 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011129 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009248 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010265 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.014116 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.014267 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.013767 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010396 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.031930 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.012355 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.014267 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.013767 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012477 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | -0.007663 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.008841 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010396 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.031930 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.012355 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012477 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.007663 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.008841 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012624 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012624 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016730 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.011895 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.026729 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019739 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.008558 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.014348 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009080 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.019620 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.036016 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024217 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008865 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008301 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.013689 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.019620 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.014348 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009080 |
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016730 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.013689 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.011895 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.036016 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024217 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.026729 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019739 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.008558 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008865 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.007565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4652 %
Double Excitation Contribution : 3.5348 %
||T1||/||T2|| : 5.2240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.694492 |
| 3 2 | 1 1 | 4 | | 0.694492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008634 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009365 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | 0.008634 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.011148 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | -0.009365 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | -0.011148 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020034 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.020034 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.013350 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008905 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | 84 | 0.008905 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.024545 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012998 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.037155 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012672 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | -0.020034 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | 113 | -0.008905 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | 0.013350 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | -0.020034 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | -0.008905 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.014039 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | -0.014039 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | 0.014039 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.014039 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | 0.033837 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | -0.024545 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.037155 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | 0.012998 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | 0.012672 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.033837 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 371 | -0.012736 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.008628 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012736 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.032076 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | 434 | -0.007946 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.032076 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.026480 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.010917 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 373 | 0.012736 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.019831 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009557 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010506 |
| 2 1 3 1 | 1 4 1 2 | 6 9 | 402 | -0.008180 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.020765 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008180 |
| 8 1 5 1 | 1 4 1 2 | 8 9 | 404 | 0.008180 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | -0.012736 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.019831 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | 0.020765 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | -0.008180 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | 0.008628 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.032076 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.032076 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | 498 | 0.007946 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.026480 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | 0.010917 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | 0.009557 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | 588 | -0.010506 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | -0.010506 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 590 | 0.010506 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.013771 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.013636 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | -0.012018 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | 702 | 0.008128 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.036635 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | 0.014051 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | -0.013771 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | 0.013636 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | 802 | -0.009011 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | -0.012292 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | 862 | 0.007746 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | -0.009011 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.012018 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | 968 | -0.008128 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036635 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.014051 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012292 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | 975 | -0.007746 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009011 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | 979 | 0.009011 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.013537 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | -0.013537 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.014823 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.014929 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.026932 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.018702 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009803 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.015880 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.010018 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.011158 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.030597 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.018702 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.013003 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | 0.011158 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | -0.015880 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | 0.010018 |
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | 0.014823 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | -0.013003 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | 0.014929 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.030597 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | -0.018702 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.026932 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | -0.018702 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | -0.009803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.196433
Printed all double excitations greater than 0.007520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5719 %
Double Excitation Contribution : 99.4281 %
||T1||/||T2|| : 0.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.019151 |
| 3 2 | 1 1 | 4 | | 0.019151 |
| 4 1 | 1 3 | 3 | | -0.059603 |
| 8 5 | 1 2 | 9 | | 0.037798 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.603188 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.755646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.015125
Printed all double excitations greater than 0.199427
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0759445541 29.2779406494
2 1.0864595495 29.5640682312
3 1.1025141507 30.0009361507
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.557513878123956
@@ 4 2 -107.546998882650698
@@ 4 3 -107.530944281526956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0897 %
Double Excitation Contribution (+/-): 0.1289 % / 0.7813 %
||T1||/||T2|| : 10.4336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703828 |
| 3 2 | 1 1 | 4 | | 0.703828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004290 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004703 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004290 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005327 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004703 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005327 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006254 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007653 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005250 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010268 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.005626 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004633 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006032 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011396 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006298 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016687 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.005916 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005250 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010268 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004633 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006254 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005626 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007653 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | -0.003963 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.006888 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.003963 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008068 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.006888 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.007942 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.009346 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.017110 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006032 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011396 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.016687 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006298 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.005916 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.007942 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.009346 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.017110 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004634 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006517 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.014393 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004567 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.013241 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.007357 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.013528 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.003953 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005819 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.008434 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010146 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004769 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005228 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (+) 429 | -0.003896 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.010814 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004093 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005467 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006517 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008434 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010146 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (+) 491 | -0.003896 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.010814 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004093 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005467 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004634 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.013241 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.014393 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004567 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007357 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.013528 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.003953 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005819 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004769 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005228 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.007668 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.006863 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005834 |
| 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | -0.003927 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017380 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.006693 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007668 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.006863 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004569 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004497 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004299 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005834 |
| 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.003927 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.017380 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.006693 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004497 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004299 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004569 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006499 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006499 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.008232 |
| 8 5 1 1 | 1 2 2 3 | 2 14 | (-) 1148 | -0.003850 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010675 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006331 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.004824 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.008821 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005433 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008299 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.005760 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.016384 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009419 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | 0.003965 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007172 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.005760 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008821 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005433 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007172 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.008232 |
| 7 7 2 3 | 2 2 1 1 | 5 23 | (-) 1250 | -0.003850 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008299 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.016384 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009419 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010675 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006331 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004824 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.003965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.003816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5488 %
Double Excitation Contribution (+/-): 0.6648 % / 98.7864 %
||T1||/||T2|| : 0.0743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.052373 |
| 3 2 | 1 1 | 4 | | 0.052373 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.595878 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.755762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.014816
Printed all double excitations greater than 0.199450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9267 %
Double Excitation Contribution (+/-): 0.1411 % / 0.9322 %
||T1||/||T2|| : 9.6006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703298 |
| 3 2 | 1 1 | 4 | | -0.703298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009716 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004429 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004917 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004835 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004429 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006441 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.004917 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005462 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004835 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005462 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.006613 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.007975 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.007975 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.005977 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.006935 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.012714 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006454 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.017232 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.005844 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.007975 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006613 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.005977 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007975 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005400 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005019 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006229 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004571 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006229 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005873 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004571 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004571 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004571 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.008469 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.011125 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.018129 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006935 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.012714 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.017232 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006454 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.005844 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.008469 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.011125 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.018129 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.012921 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006531 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005103 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006531 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.016745 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004595 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.014622 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007005 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.013512 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005727 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006531 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.008144 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.009983 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.004847 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005313 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.010777 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005618 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006531 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.008144 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.009983 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.010777 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005618 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005103 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014622 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.016745 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004595 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007005 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.013512 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005727 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004847 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005313 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005313 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005313 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.013791 |
| 7 6 1 1 | 2 1 3 3 | 8 7 | (-) 731 | 0.004556 |
| 7 6 1 1 | 1 2 3 3 | 7 8 | (-) 750 | 0.004556 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.007779 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007058 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005381 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.017637 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.006584 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.007779 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007058 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004625 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004397 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005381 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.017637 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.006584 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.004625 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004397 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006721 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006721 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.004198 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.006906 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010244 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006593 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.008022 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005098 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.009781 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.010301 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.018828 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012028 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004620 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.007576 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004198 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.010301 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.008022 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005098 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007576 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.006906 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.009781 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.018828 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012028 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010244 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006593 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.004144
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7042330645 19.1631564913
2 0.8493904727 23.1130904958
3 0.8928281734 24.2950904606
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.929225367699132
@@ 5 2 -107.784067959533616
@@ 5 3 -107.740630258765364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8497 %
Double Excitation Contribution : 3.1503 %
||T1||/||T2|| : 5.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.688589 |
| 7 3 | 1 1 | 22 | | -0.688589 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.067954 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1653 %
Double Excitation Contribution : 3.8347 %
||T1||/||T2|| : 5.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | -0.212692 |
| 5 1 | 1 3 | 13 | | 0.626944 |
| 6 2 | 1 1 | 19 | | -0.505979 |
| 7 3 | 1 1 | 22 | | -0.505979 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042925 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050376 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.056034 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.056034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7151 %
Double Excitation Contribution : 4.2849 %
||T1||/||T2|| : 4.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.285394 |
| 5 1 | 1 3 | 13 | | 0.686437 |
| 6 2 | 1 1 | 19 | | 0.423935 |
| 7 3 | 1 1 | 22 | | 0.423935 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.052801 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.057709 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.064745 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.064745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.195668
Printed all double excitations greater than 0.041400
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6141079706 16.7107279346
2 0.6586614875 17.9230908016
3 0.8104517759 22.0535146578
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.019350461588218
@@ 5 2 -107.974796944658635
@@ 5 3 -107.823006656290275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4916 %
Double Excitation Contribution (+/-): 0.1260 % / 0.3824 %
||T1||/||T2|| : 13.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.685900 |
| 7 3 | 1 1 | 22 | | 0.685900 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004152 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004152 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003053 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003186 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003053 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003186 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004204 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004453 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005133 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.008684 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003055 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003399 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012381 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009586 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005306 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004741 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007472 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004994 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003371 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004397 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.004888 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.007887 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003525 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003044 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004204 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004453 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005133 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.008684 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003371 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004397 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004888 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007887 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007625 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003113 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003055 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003399 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.006064 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009586 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004551 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003044 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003525 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008645 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012381 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005306 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004741 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007472 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004994 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003242 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003242 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004054 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005041 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004054 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005041 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010949 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002898 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010949 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003428 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003428 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006094 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.004894 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.002917 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003100 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004043 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004044 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004700 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004369 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003868 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004313 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007693 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007693 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003115 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.002996 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003539 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003080 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003660 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003832 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006519 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.005753 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.008297 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003391 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004723 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004322 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009613 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003212 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009613 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003212 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003392 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007479 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005267 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010949 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010949 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002898 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003428 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006094 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.004894 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.002917 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003100 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004043 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007693 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004044 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004700 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004369 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003868 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004313 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003428 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007693 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003115 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.002996 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003539 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003660 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005753 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.008297 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004322 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003832 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006519 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009613 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003212 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003391 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004723 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003080 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007479 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009613 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003212 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003392 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005267 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004453 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004453 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006064 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007625 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004551 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008645 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.002852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4612 %
Double Excitation Contribution (+/-): 0.1014 % / 0.4374 %
||T1||/||T2|| : 13.5867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692096 |
| 7 3 | 1 1 | 22 | | 0.692096 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003363 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003363 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003249 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003212 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003249 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003212 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004384 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004563 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.005430 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.009736 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | -0.002981 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003599 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012597 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.007261 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011101 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.007743 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005270 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006469 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005425 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003760 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004019 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004802 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007729 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002964 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003461 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010087 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003804 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004384 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004563 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005430 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009736 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003760 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004019 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004802 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007729 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003864 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010087 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003804 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.002981 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003599 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007511 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.007261 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003451 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002964 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003461 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003171 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011101 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012597 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.007743 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005270 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006469 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005425 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003109 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003109 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003730 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004784 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003730 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004784 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011181 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.002969 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006480 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003391 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006135 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005150 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003160 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003418 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004164 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004386 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.004850 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004457 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.003971 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004260 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007787 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003046 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003112 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003047 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003460 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003545 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004191 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005410 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003870 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006690 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.005890 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.009428 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.003864 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005148 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.003975 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003412 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009384 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003104 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003241 |
| 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003070 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003907 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005175 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006480 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011181 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002969 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003391 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006135 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005150 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003160 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003418 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004164 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004386 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004850 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004457 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003971 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004260 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007787 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003046 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003112 |
| 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003070 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004191 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003047 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003460 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003545 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005410 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003907 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.005890 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009428 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003975 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003870 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006690 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003864 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005148 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003412 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009384 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003104 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003241 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005175 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004528 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006677 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003116 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.004948 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003291 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006506 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003165 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004528 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006677 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003116 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.004948 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007511 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003864 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003165 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003451 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003171 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003291 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.002936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0799 %
Double Excitation Contribution (+/-): 0.1625 % / 0.7575 %
||T1||/||T2|| : 10.3773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.367657 |
| 5 1 | 1 3 | 13 | | 0.895006 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.019985 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.026800 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.026800 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.021352 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.021352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019184
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5586875042 15.2026603299
2 0.9715733907 26.4378568230
3 1.0626017949 28.9148657023
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.074770928000632
@@ 6 2 -107.661885041474861
@@ 6 3 -107.570856637327068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3784 %
Double Excitation Contribution : 4.6216 %
||T1||/||T2|| : 4.5428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.966006 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045504 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.121841 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.078352 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.046769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2239 %
Double Excitation Contribution : 4.7761 %
||T1||/||T2|| : 4.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.971677 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.077387 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.081037 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058142 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.064634 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.048370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2062 %
Double Excitation Contribution : 4.7938 %
||T1||/||T2|| : 4.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.971829 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055016 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.053260 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.066579 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.053917 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.046689 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.084221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043790
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4961994987 13.5022752044
2 0.9544490362 25.9718794324
3 1.0484047586 28.5285446938
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.137258933475607
@@ 6 2 -107.679009396011210
@@ 6 3 -107.585053673595013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0324 %
Double Excitation Contribution (+/-): 0.1914 % / 0.7762 %
||T1||/||T2|| : 10.1165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.980716 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023495 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.042534 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020714 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022325 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.023365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7647 %
Double Excitation Contribution (+/-): 0.1711 % / 1.0641 %
||T1||/||T2|| : 8.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.977399 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.039724 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039465 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.026644 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.027782 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.023109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6255 %
Double Excitation Contribution (+/-): 0.2266 % / 1.1479 %
||T1||/||T2|| : 8.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.981658 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024889 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.030960 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.034908 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.028961 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.023723 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.029366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023448
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5586875042 15.2026603299
2 0.9715733907 26.4378568230
3 1.0626017949 28.9148657023
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.074770928000632
@@ 7 2 -107.661885041474861
@@ 7 3 -107.570856637327068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3784 %
Double Excitation Contribution : 4.6216 %
||T1||/||T2|| : 4.5428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.966006 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.121841 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.078352 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045504 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.046769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195324
Printed all double excitations greater than 0.042996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2239 %
Double Excitation Contribution : 4.7761 %
||T1||/||T2|| : 4.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.971677 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.077387 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.081037 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058142 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.064634 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.048370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195165
Printed all double excitations greater than 0.043709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2062 %
Double Excitation Contribution : 4.7938 %
||T1||/||T2|| : 4.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.971829 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055016 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.053260 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.066579 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.046689 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.053917 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.084221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195147
Printed all double excitations greater than 0.043790
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4961994987 13.5022752044
2 0.9544490362 25.9718794324
3 1.0484047586 28.5285446938
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.137258933475607
@@ 7 2 -107.679009396011210
@@ 7 3 -107.585053673594999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0324 %
Double Excitation Contribution (+/-): 0.1914 % / 0.7762 %
||T1||/||T2|| : 10.1165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.980716 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.020714 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023495 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.023365 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.042534 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199030
Printed all double excitations greater than 0.019674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7647 %
Double Excitation Contribution (+/-): 0.1711 % / 1.0641 %
||T1||/||T2|| : 8.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.977399 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.039724 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039465 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.023109 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.026644 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.027782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6255 %
Double Excitation Contribution (+/-): 0.2266 % / 1.1479 %
||T1||/||T2|| : 8.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.981658 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.024889 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.030960 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.034908 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.023723 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.028961 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.029366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023448
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6970017812 18.9663832620
2 0.7042330648 19.1631564989
3 1.2923087367 35.1655095517
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.936456651040345
@@ 8 2 -107.929225367420571
@@ 8 3 -107.341149695511859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0087 %
Double Excitation Contribution : 1.9913 %
||T1||/||T2|| : 7.0155
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 | 7 | | -0.690780 |
| 7 2 | 1 1 | 4 | | 0.690780 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006406 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006406 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006249 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006147 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006249 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006147 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012915 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009919 |
| 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.006148 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010847 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017341 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013057 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010492 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008624 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007676 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010350 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008624 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012915 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009919 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017341 |
| 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.006148 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010847 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013057 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007676 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010350 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010492 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007077 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009188 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007077 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009188 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006054 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006054 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021749 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021749 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006094 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011941 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010486 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008223 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015456 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008334 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009628 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009055 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007999 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008189 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006094 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015456 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006288 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007239 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008323 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006248 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010750 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010750 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005680 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008323 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019332 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006304 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019332 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006304 |
| 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005680 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011037 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021749 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021749 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006094 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006094 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011941 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010486 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008223 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008334 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009628 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009055 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007999 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008189 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015456 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015456 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006288 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007239 |
| 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005680 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008323 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006248 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008323 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019332 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006304 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010750 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010750 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005680 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019332 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006304 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011037 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005702 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012915 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.016063 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009404 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013057 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008026 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.020229 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015172 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009919 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007310 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016286 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014039 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012987 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010404 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.023320 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015898 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010496 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016855 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009919 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007310 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005702 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.016063 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009404 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.023320 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012915 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015898 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.020229 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016286 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016855 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012987 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010404 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010496 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013057 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014039 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008026 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197999
Printed all double excitations greater than 0.005645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8497 %
Double Excitation Contribution : 3.1503 %
||T1||/||T2|| : 5.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.688589 |
| 7 2 | 1 1 | 4 | | 0.688589 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067954 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0704 %
Double Excitation Contribution : 99.9296 %
||T1||/||T2|| : 0.0265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 8 | | -0.018228 |
| 7 2 | 2 1 | 5 | | 0.018231 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.667533 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.667533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.005306
Printed all double excitations greater than 0.199930
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6586615162 17.9230915820
2 0.6897330710 18.7685915983
3 1.1162531890 30.3747944012
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.974796915979240
@@ 8 2 -107.943725361157675
@@ 8 3 -107.517205243203577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4612 %
Double Excitation Contribution (+/-): 0.1014 % / 0.4374 %
||T1||/||T2|| : 13.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692094 |
| 7 2 | 1 1 | 4 | | 0.692094 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003364 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003364 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003249 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003212 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003249 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003212 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004563 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005043 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003377 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006646 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.004009 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004878 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005009 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.004009 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004563 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007512 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003377 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003171 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006646 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005043 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.003863 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004878 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003451 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005009 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003730 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004784 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003730 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004784 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003110 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003110 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011181 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006479 |
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002969 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006135 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005150 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003160 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003418 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004163 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007788 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004384 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004849 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004458 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003971 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004260 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003391 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003047 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003110 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003047 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003460 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003545 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005410 |
| 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003069 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003907 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004192 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003870 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006690 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003291 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.005892 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.009426 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003862 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005147 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003974 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009384 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003105 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003241 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003412 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005175 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006479 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002969 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011181 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003391 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006135 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005150 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003160 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003418 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004163 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004384 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004849 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004458 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003971 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004260 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007788 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003047 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003110 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004192 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003047 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003460 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003412 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.005892 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.009426 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003974 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009384 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003105 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003862 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005147 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003545 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005410 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003870 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006690 |
| 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003069 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003907 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003291 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003241 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005175 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004528 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006677 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.007871 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004556 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006506 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003759 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004020 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.005431 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.009733 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004801 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007729 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003116 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004949 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.002981 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003599 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.007739 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004676 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006471 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005425 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004384 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.011987 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005958 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005269 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008373 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003116 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004949 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | 0.002981 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003599 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004384 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007512 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.007871 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003171 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004556 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.011987 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004528 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006677 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005958 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.005431 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.009733 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.007739 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.003863 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008373 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003451 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006471 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005425 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005269 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006506 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004676 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003759 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004020 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004801 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.002936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0650 %
Double Excitation Contribution (+/-): 0.1281 % / 0.8069 %
||T1||/||T2|| : 10.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.694073 |
| 7 2 | 1 1 | 4 | | 0.694073 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034925 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8851 %
Double Excitation Contribution (+/-): 0.4818 % / 97.6331 %
||T1||/||T2|| : 0.1386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.102984 |
| 8 1 | 1 3 | 3 | | -0.090210 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.678331 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.678331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.027460
Printed all double excitations greater than 0.198106
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 31
Number of t2 amplitudes : 1964
Total number of amplitudes in ccsd : 1995
Iter. 1: Coupled cluster RSTAR energy : -108.6334584321938621
Iter. 1: Coupled cluster CC3 energy : -108.6390390112995874
Iter. 2: Coupled cluster CC3 energy : -108.6391629209434910
Iter. 3: Coupled cluster CC3 energy : -108.6392699653142557
Iter. 4: Coupled cluster CC3 energy : -108.6392699806985007
Iter. 5: Coupled cluster CC3 energy : -108.6392703195908211
Iter. 6: Coupled cluster CC3 energy : -108.6392703797256587
Iter. 7: Coupled cluster CC3 energy : -108.6392703955959718
Iter. 8: Coupled cluster CC3 energy : -108.6392704040285935
CC3 energy converged to within 0.10D-07 is -108.639270404029
Final 2-norm of the CC vector function: 2.36464176D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6334584322
Total CC3 energy: -108.6392704040
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1995
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.093668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9162776410 24.9331829326
2 0.9778984515 26.6099704818
3 1.0714950243 29.1568627854
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.722992763015256
@@ 1 2 -107.661371952539056
@@ 1 3 -107.567775379724452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3475 %
Double Excitation Contribution : 5.6525 %
||T1||/||T2|| : 4.0855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.346126 |
| 5 5 | 1 2 | 26 | | 0.870267 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054677 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053892 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056331 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075157 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075157 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0406 %
Double Excitation Contribution : 6.9594 %
||T1||/||T2|| : 3.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.878181 |
| 5 5 | 1 2 | 26 | | -0.365136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064851 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071984 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071984 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097499 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8590 %
Double Excitation Contribution : 89.1410 %
||T1||/||T2|| : 0.3490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.075410 |
| 1 1 | 2 3 | 12 | | -0.259703 |
| 2 2 | 1 1 | 16 | | 0.083238 |
| 3 3 | 1 1 | 18 | | 0.083238 |
| 5 5 | 1 2 | 26 | | 0.138447 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.369477 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.369477 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.508165 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.508165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.065906
Printed all double excitations greater than 0.188829
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916281 24.933265
2 0.977902 26.610054
3 1.071922 29.168485
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.071922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916281 24.933271
2 0.977902 26.610065
3 1.071915 29.168292
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.567355348420293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3549 %
Double Excitation Contribution : 5.6451 %
||T1||/||T2|| : 4.0883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.346170 |
| 5 5 | 1 2 | 26 | | 0.870289 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054663 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053869 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056292 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.075087 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.075087 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194273
Printed all double excitations greater than 0.047519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0535 %
Double Excitation Contribution : 6.9465 %
||T1||/||T2|| : 3.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.878227 |
| 5 5 | 1 2 | 26 | | -0.365214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064806 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071894 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071894 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097423 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192928
Printed all double excitations greater than 0.052713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2143 %
Double Excitation Contribution : 88.7857 %
||T1||/||T2|| : 0.3554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.075294 |
| 1 1 | 2 3 | 12 | | -0.265948 |
| 2 2 | 1 1 | 16 | | 0.084728 |
| 3 3 | 1 1 | 18 | | 0.084728 |
| 5 5 | 1 2 | 26 | | 0.137646 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.368787 |
| 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.368787 |
| 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.506854 |
| 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.506854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.066975
Printed all double excitations greater than 0.188452
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= 0.977902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916287 24.933439
2 0.977905 26.610136
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.661365874868807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3882 %
Double Excitation Contribution : 5.6118 %
||T1||/||T2|| : 4.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.346288 |
| 5 5 | 1 2 | 26 | | 0.870464 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054597 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053784 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056123 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.074732 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.074732 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.194307
Printed all double excitations greater than 0.047378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1101 %
Double Excitation Contribution : 6.8899 %
||T1||/||T2|| : 3.6761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.878453 |
| 5 5 | 1 2 | 26 | | -0.365452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.064629 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.071442 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.071442 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.097061 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.097061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192987
Printed all double excitations greater than 0.052497
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.916287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.916292 24.933577
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.722978270097869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4083 %
Double Excitation Contribution : 5.5917 %
||T1||/||T2|| : 4.1090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.346291 |
| 5 5 | 1 2 | 26 | | 0.870598 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.054554 |
| 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.053731 |
| 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.056023 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.074527 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.074527 |
| 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.049652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3959
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.013799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8251983994 22.4547906958
2 0.9586205375 26.0853917576
3 1.0128510331 27.5610786082
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.814072004618325
@@ 1 2 -107.680649866525158
@@ 1 3 -107.626419370962239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1766 %
Double Excitation Contribution (+/-): 0.1445 % / 0.6789 %
||T1||/||T2|| : 10.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.499489 |
| 1 1 | 2 3 | 12 | | -0.238151 |
| 5 5 | 1 2 | 26 | | 0.819776 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024071 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024071 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022543 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2382 %
Double Excitation Contribution (+/-): 0.3896 % / 1.3722 %
||T1||/||T2|| : 7.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.826411 |
| 1 1 | 2 3 | 12 | | 0.347198 |
| 5 5 | 1 2 | 26 | | -0.376226 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031154 |
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026678 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026678 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031309 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031309 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044359 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0604 %
Double Excitation Contribution (+/-): 0.5333 % / 1.4063 %
||T1||/||T2|| : 7.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.221724 |
| 1 1 | 2 3 | 12 | | 0.705744 |
| 2 2 | 1 1 | 16 | | 0.377252 |
| 3 3 | 1 1 | 18 | | 0.377252 |
| 5 5 | 1 2 | 26 | | 0.375778 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035093 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035093 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.038289 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.038289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027854
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.012851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825198 22.454779
2 0.958619 26.085337
3 1.012849 27.561022
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.626421454373641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1766 %
Double Excitation Contribution (+/-): 0.1445 % / 0.6789 %
||T1||/||T2|| : 10.9750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.499487 |
| 1 1 | 2 3 | 12 | | -0.238149 |
| 5 5 | 1 2 | 26 | | 0.819778 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024071 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024071 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022543 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2382 %
Double Excitation Contribution (+/-): 0.3896 % / 1.3722 %
||T1||/||T2|| : 7.4672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.826417 |
| 1 1 | 2 3 | 12 | | 0.347183 |
| 5 5 | 1 2 | 26 | | -0.376231 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031154 |
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026678 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026678 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031309 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031309 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044359 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0604 %
Double Excitation Contribution (+/-): 0.5333 % / 1.4062 %
||T1||/||T2|| : 7.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | -0.221707 |
| 1 1 | 2 3 | 12 | | 0.705754 |
| 2 2 | 1 1 | 16 | | 0.377255 |
| 3 3 | 1 1 | 18 | | 0.377255 |
| 5 5 | 1 2 | 26 | | 0.375765 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035092 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035092 |
| 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.038289 |
| 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.038289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198051
Printed all double excitations greater than 0.027854
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= 0.958619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825202 22.454893
2 0.958607 26.085016
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.680663686259649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1780 %
Double Excitation Contribution (+/-): 0.1442 % / 0.6778 %
||T1||/||T2|| : 10.9843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.499468 |
| 1 1 | 2 3 | 12 | | -0.238108 |
| 5 5 | 1 2 | 26 | | 0.819812 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.024032 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.024032 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022520 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2438 %
Double Excitation Contribution (+/-): 0.3882 % / 1.3680 %
||T1||/||T2|| : 7.4793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.826479 |
| 1 1 | 2 3 | 12 | | 0.347110 |
| 5 5 | 1 2 | 26 | | -0.376258 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.031100 |
| 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.026616 |
| 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.026616 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.031218 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.031218 |
| 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.044273 |
| 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.044273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026504
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.825202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.825218 22.455330
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.814052168226766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1820 %
Double Excitation Contribution (+/-): 0.1435 % / 0.6745 %
||T1||/||T2|| : 11.0111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.499411 |
| 1 1 | 2 3 | 12 | | -0.238047 |
| 5 5 | 1 2 | 26 | | 0.819893 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023925 |
| 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023925 |
| 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.022430 |
| 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.022430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018089
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.133721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6276665093 17.0796745413
2 0.9455233772 25.7289998968
3 1.1300134945 30.7492313602
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.011603894689571
@@ 2 2 -107.693747026817206
@@ 2 3 -107.509256909567910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8974 %
Double Excitation Contribution : 7.1026 %
||T1||/||T2|| : 3.6165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.954251 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162072 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105200 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5666 %
Double Excitation Contribution : 5.4334 %
||T1||/||T2|| : 4.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.967551 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072762 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051705 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.082209 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4040 %
Double Excitation Contribution : 4.5960 %
||T1||/||T2|| : 4.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.971378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.067206 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.050484 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.066954 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.062768 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.059757 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.043710 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061011 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.130013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627667 17.079689
2 0.945522 25.728960
3 1.130018 30.749344
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.509252752179890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8974 %
Double Excitation Contribution : 7.1026 %
||T1||/||T2|| : 3.6165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.954251 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.162072 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.105200 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5666 %
Double Excitation Contribution : 5.4334 %
||T1||/||T2|| : 4.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.967551 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072762 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051705 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.082209 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.087307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4040 %
Double Excitation Contribution : 4.5960 %
||T1||/||T2|| : 4.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.971378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.067206 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.050484 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.066954 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.062768 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.059757 |
| 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.043710 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061011 |
| 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.047619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
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= 0.945522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627739 17.081640
2 0.945524 25.729012
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.693746588174406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9728 %
Double Excitation Contribution : 7.0272 %
||T1||/||T2|| : 3.6374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.954664 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.160890 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.104313 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.059217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6210 %
Double Excitation Contribution : 5.3790 %
||T1||/||T2|| : 4.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.967840 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.072444 |
| 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.051353 |
| 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051118 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.081681 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.086703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046385
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627860 17.084928
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627860 17.084927
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.011410857056788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0814 %
Double Excitation Contribution : 6.9186 %
||T1||/||T2|| : 3.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.955259 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.159173 |
| 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.052726 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.103071 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.058550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192957
Printed all double excitations greater than 0.052606
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.107937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5262450956 14.3198574856
2 0.9182525114 24.9869218904
3 1.1048681506 30.0649917481
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.113025308407103
@@ 2 2 -107.721017892593807
@@ 2 3 -107.534402253399023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
||T1||/||T2|| : 9.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979998 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028598 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028362 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052137 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023198 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027046 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
||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 | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.981929 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023875 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.025011 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.042209 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.042231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
||T1||/||T2|| : 9.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.024887 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.025918 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.021754 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032903 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030804 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.104868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526243 14.319788
2 0.918249 24.986819
3 1.104869 30.065016
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.534401347638251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
||T1||/||T2|| : 9.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.979998 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028598 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028362 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.052137 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023198 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.027046 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
||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 | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.981929 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023875 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.025011 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.042209 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.042231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
||T1||/||T2|| : 9.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.976232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.024887 |
| 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.025918 |
| 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | -0.021754 |
| 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.032903 |
| 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.030804 |
| 5 5 2 1 | 5 6 1 2 | 14 12 | (-) 954 | 0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
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= 0.918249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526276 14.320702
2 0.918244 24.986688
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.721026491935888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7952 %
Double Excitation Contribution (+/-): 0.2007 % / 1.0042 %
||T1||/||T2|| : 9.0553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980064 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028415 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.028157 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051776 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023142 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026921 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5953 %
Double Excitation Contribution (+/-): 0.2616 % / 1.1431 %
||T1||/||T2|| : 8.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 5 | | 0.982016 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.023730 |
| 6 5 5 5 | 1 2 1 2 | 13 27 | (-) 481 | 0.024899 |
| 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023733 |
| 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.041956 |
| 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.041967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023704
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526355 14.322836
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.112915860065939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8128 %
Double Excitation Contribution (+/-): 0.1980 % / 0.9892 %
||T1||/||T2|| : 9.1232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 16 | | 0.980185 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.028101 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.027802 |
| 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051109 |
| 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.023027 |
| 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.026727 |
| 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.023182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1638
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.133721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6276665093 17.0796745413
2 0.9455233772 25.7289998968
3 1.1300134945 30.7492313602
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.011603894689571
@@ 3 2 -107.693747026817206
@@ 3 3 -107.509256909567924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8974 %
Double Excitation Contribution : 7.1026 %
||T1||/||T2|| : 3.6165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.954251 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105200 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162072 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5666 %
Double Excitation Contribution : 5.4334 %
||T1||/||T2|| : 4.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.967551 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072762 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051705 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087307 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4040 %
Double Excitation Contribution : 4.5960 %
||T1||/||T2|| : 4.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.971378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.067206 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.066954 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.062768 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.050484 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.059757 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061011 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.043710 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.130013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627667 17.079689
2 0.945522 25.728960
3 1.130018 30.749344
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.509252752179890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8974 %
Double Excitation Contribution : 7.1026 %
||T1||/||T2|| : 3.6165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.954251 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.105200 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.162072 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.192767
Printed all double excitations greater than 0.053302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5666 %
Double Excitation Contribution : 5.4334 %
||T1||/||T2|| : 4.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.967551 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072762 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051705 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051715 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.087307 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.082209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4040 %
Double Excitation Contribution : 4.5960 %
||T1||/||T2|| : 4.5561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.971378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.067206 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.066954 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.062768 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.050484 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.059757 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061011 |
| 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.043710 |
| 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.047619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.195350
Printed all double excitations greater than 0.042877
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= 0.945522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627739 17.081640
2 0.945524 25.729012
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.693746588174406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9728 %
Double Excitation Contribution : 7.0272 %
||T1||/||T2|| : 3.6374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.954664 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.104313 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.160890 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.059217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6210 %
Double Excitation Contribution : 5.3790 %
||T1||/||T2|| : 4.1941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.967840 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.072444 |
| 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.051353 |
| 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.051118 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.086703 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.081681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046385
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627860 17.084928
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627860 17.084927
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.011410857056774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0814 %
Double Excitation Contribution : 6.9186 %
||T1||/||T2|| : 3.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.955259 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.103071 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.159173 |
| 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.052726 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.058550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.192957
Printed all double excitations greater than 0.052606
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3258
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.107937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5262450956 14.3198574856
2 0.9182525114 24.9869218904
3 1.1048681506 30.0649917481
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.113025308407103
@@ 3 2 -107.721017892593821
@@ 3 3 -107.534402253399037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
||T1||/||T2|| : 9.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979998 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052137 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023198 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028598 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027046 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028362 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
||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 | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.981929 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023875 |
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.025011 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.042231 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.042209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
||T1||/||T2|| : 9.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.024887 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.021754 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032903 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.025918 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030804 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.104868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526243 14.319788
2 0.918249 24.986819
3 1.104869 30.065016
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.534401347638251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7852 %
Double Excitation Contribution (+/-): 0.2022 % / 1.0126 %
||T1||/||T2|| : 9.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.979998 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.052137 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023198 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028598 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.027046 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028362 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5831 %
Double Excitation Contribution (+/-): 0.2641 % / 1.1528 %
||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 | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.981929 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023875 |
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.025011 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023813 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.042231 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.042209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9084 %
Double Excitation Contribution (+/-): 0.1738 % / 0.9178 %
||T1||/||T2|| : 9.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.976232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.024887 |
| 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | -0.021754 |
| 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.032903 |
| 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.025918 |
| 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.030804 |
| 5 5 3 1 | 4 6 1 2 | 14 12 | (-) 954 | 0.029233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020896
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= 0.918249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526276 14.320702
2 0.918244 24.986688
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.721026491935888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7952 %
Double Excitation Contribution (+/-): 0.2007 % / 1.0042 %
||T1||/||T2|| : 9.0553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980064 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051776 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023142 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028415 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026921 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.028157 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5953 %
Double Excitation Contribution (+/-): 0.2616 % / 1.1431 %
||T1||/||T2|| : 8.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.982016 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.023730 |
| 7 5 5 5 | 3 2 1 2 | 15 27 | (-) 483 | 0.024899 |
| 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.023733 |
| 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.041967 |
| 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.041956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023704
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.526276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.526355 14.322836
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.112915860065925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8128 %
Double Excitation Contribution (+/-): 0.1980 % / 0.9892 %
||T1||/||T2|| : 9.1232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 16 | | 0.980185 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051109 |
| 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.023027 |
| 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.028101 |
| 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.026727 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.027802 |
| 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.023182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021792
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1386
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.114932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0379416245 28.2438283314
2 1.0959265855 29.8216793846
3 1.0989243471 29.9032526268
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.601328779541518
@@ 4 2 -107.543343818504297
@@ 4 3 -107.540346056921521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3805 %
Double Excitation Contribution : 99.6195 %
||T1||/||T2|| : 0.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.051748 |
| 8 5 | 1 2 | 9 | | 0.032845 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578648 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.012336
Printed all double excitations greater than 0.199619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0056 %
Double Excitation Contribution : 3.9944 %
||T1||/||T2|| : 4.9026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692821 |
| 3 2 | 1 1 | 4 | | 0.692821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019128 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008976 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010044 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009065 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008976 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010044 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010217 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009065 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010217 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020135 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015894 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014630 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008923 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023332 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012277 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036713 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012807 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015894 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014630 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020135 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008923 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010579 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012472 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013322 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012472 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012107 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008348 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013322 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008348 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036795 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023332 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036713 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012277 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012807 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036795 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012909 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038803 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037088 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027806 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020716 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009530 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010548 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021807 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008154 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012909 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020716 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021807 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008154 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037088 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038803 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027806 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009530 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010548 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015994 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010928 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036375 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013722 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015994 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012932 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009061 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010928 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036375 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013722 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012932 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009061 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012467 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012467 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016877 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012551 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027906 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019663 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009019 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017280 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009346 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020590 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038110 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024532 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008272 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015342 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020590 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017280 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009346 |
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016877 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015342 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012551 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038110 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024532 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027906 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019663 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009019 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.007994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9354 %
Double Excitation Contribution : 4.0646 %
||T1||/||T2|| : 4.8582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.692582 |
| 3 2 | 1 1 | 4 | | 0.692582 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043275 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043275 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043450 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040322
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.098924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.038281 28.253064
2 1.095945 29.822179
3 1.098943 29.903771
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.540327019202678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3809 %
Double Excitation Contribution : 99.6191 %
||T1||/||T2|| : 0.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.051779 |
| 8 5 | 1 2 | 9 | | 0.032860 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578799 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.012344
Printed all double excitations greater than 0.199619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0075 %
Double Excitation Contribution : 3.9925 %
||T1||/||T2|| : 4.9038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692828 |
| 3 2 | 1 1 | 4 | | 0.692828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019125 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008974 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010038 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009064 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008974 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010038 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010220 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009064 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010220 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020133 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015893 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014627 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008922 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023324 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012275 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036694 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012801 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015893 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014627 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020133 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008922 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010575 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012465 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013319 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012465 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012102 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008347 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013319 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008347 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036785 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023324 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036694 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012275 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012801 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036785 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012907 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038793 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037077 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027799 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020710 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009529 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010546 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021801 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008152 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012907 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020710 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021801 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008152 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037077 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038793 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027799 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009529 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010546 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015990 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010925 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036352 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013715 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015990 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012931 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009060 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010925 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036352 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013715 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012931 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009060 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012470 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012470 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016876 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012549 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027900 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019664 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009018 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017271 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009344 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020588 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038102 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024531 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008271 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015336 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020588 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017271 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009344 |
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016876 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015336 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012549 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038102 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024531 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027900 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019664 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009018 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.007992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9377 %
Double Excitation Contribution : 4.0623 %
||T1||/||T2|| : 4.8597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.692590 |
| 3 2 | 1 1 | 4 | | 0.692590 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.043245 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | -0.043245 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.043421 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.043421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195896
Printed all double excitations greater than 0.040310
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.095945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.038344 28.254777
2 1.095948 29.822258
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.543322538665791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3811 %
Double Excitation Contribution : 99.6189 %
||T1||/||T2|| : 0.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.051782 |
| 8 5 | 1 2 | 9 | | 0.032869 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.578820 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.776602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.012346
Printed all double excitations greater than 0.199619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0075 %
Double Excitation Contribution : 3.9925 %
||T1||/||T2|| : 4.9038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.692828 |
| 3 2 | 1 1 | 4 | | 0.692828 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | 39 | -0.019125 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | 40 | -0.008974 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | 41 | 0.010038 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | 42 | 0.009064 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | 57 | -0.008974 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | 75 | 0.010038 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | 78 | 0.010220 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | 93 | 0.009064 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | 95 | 0.010220 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | 45 | -0.020133 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | 48 | 0.015893 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | 80 | -0.014627 |
| 1 2 3 1 | 2 1 1 3 | 9 5 | 81 | -0.008922 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | 52 | 0.023324 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | 53 | -0.012275 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | 88 | 0.036694 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | 89 | -0.012801 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | 111 | 0.015893 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | 149 | -0.014627 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | 165 | 0.020133 |
| 3 1 1 2 | 1 4 3 1 | 5 10 | 167 | 0.008922 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | 133 | -0.010575 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 151 | -0.012465 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | 116 | -0.013319 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 134 | -0.012465 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | 152 | -0.012102 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | 153 | 0.008347 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | 156 | -0.013319 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | 170 | -0.008347 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | 160 | -0.036785 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | 273 | 0.023324 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | 275 | 0.036694 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | 291 | -0.012275 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | 293 | -0.012801 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | 278 | -0.036785 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | 424 | -0.009596 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | 425 | -0.012907 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | -0.038793 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | -0.037077 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.027799 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | 444 | -0.011284 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | 0.020710 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | 445 | -0.009529 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | 446 | -0.010546 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | 429 | -0.021801 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | 430 | -0.008152 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | 487 | 0.012907 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.020710 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | 491 | -0.021801 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | 492 | 0.008152 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | 486 | -0.009596 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.037077 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.038793 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.027799 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | 506 | -0.011284 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | 507 | -0.009529 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | 508 | 0.010546 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | 733 | 0.015990 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | 734 | -0.014067 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | 682 | 0.010925 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | 0.036352 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | 762 | -0.013715 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | 810 | 0.015990 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | 830 | -0.014067 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | 822 | 0.012931 |
| 3 5 5 2 | 1 5 2 1 | 19 14 | 882 | 0.009061 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | 967 | 0.010925 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.036352 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | 971 | -0.013715 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | 973 | 0.012931 |
| 5 2 3 5 | 3 1 1 2 | 13 19 | 976 | -0.009061 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | 983 | 0.012470 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | 1002 | 0.012470 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1125 | -0.016876 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | 1136 | -0.012549 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.027900 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | 1159 | 0.019664 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | 1170 | 0.009018 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | 1118 | 0.017271 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | 1119 | -0.009344 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | 1128 | -0.020588 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.038102 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | 1162 | 0.024531 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | 1195 | -0.008862 |
| 7 5 2 1 | 3 6 1 3 | 6 18 | 1196 | 0.008271 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | 1135 | 0.015336 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | 1227 | -0.020588 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | 1220 | 0.017271 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | 1221 | -0.009344 |
| 6 6 3 2 | 1 3 1 1 | 7 21 | 1230 | -0.016876 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | 1237 | 0.015336 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | 1238 | -0.012549 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.038102 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | 1261 | 0.024531 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.027900 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | 1264 | 0.019664 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | 1272 | 0.009018 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | 1294 | -0.008862 |
| 7 1 2 5 | 3 3 1 1 | 6 27 | 1295 | 0.008271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.007993
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.038344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.039535 28.287192
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.039535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.039511 28.286533
Converged root to diff. 0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.599759393441417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3828 %
Double Excitation Contribution : 99.6172 %
||T1||/||T2|| : 0.0620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 3 | | -0.051885 |
| 8 5 | 1 2 | 9 | | 0.032956 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.579538 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.775988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.012374
Printed all double excitations greater than 0.199617
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2763
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.102514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0078705748 27.4255534441
2 1.0734422064 29.2098483047
3 1.0997137603 29.9247336525
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.631399829254306
@@ 4 2 -107.565828197658519
@@ 4 3 -107.539556643729881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution (+/-): 0.6500 % / 99.3317 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.009548 |
| 3 2 | 1 1 | 4 | | 0.009548 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572547 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002703
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9513 %
Double Excitation Contribution (+/-): 0.1489 % / 0.8998 %
||T1||/||T2|| : 9.7136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703337 |
| 3 2 | 1 1 | 4 | | 0.703337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.004096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7926 %
Double Excitation Contribution (+/-): 0.1637 % / 1.0436 %
||T1||/||T2|| : 9.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702821 |
| 3 2 | 1 1 | 4 | | -0.702821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009995 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004561 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005485 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004766 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004561 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006798 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005485 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005352 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004766 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005352 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.007222 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.008108 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.008108 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.006569 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.007377 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013333 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006673 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020372 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.006658 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008108 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.007222 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006569 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008108 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005732 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005306 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006722 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004597 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006722 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006482 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004597 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004597 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004597 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009791 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012505 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.020342 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007377 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013333 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020372 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006673 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006658 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.009791 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012505 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.020342 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.006760 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006773 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005108 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006773 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017780 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004485 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015510 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007713 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.014442 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005797 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006773 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009056 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010722 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.005007 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005454 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011317 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005886 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006773 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009056 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010722 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011317 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005886 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005108 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015510 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017780 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007713 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014442 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005797 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.005007 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005454 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005454 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005454 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.009064 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007448 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005758 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020705 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007431 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.009064 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007448 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.005085 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004535 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005758 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.020705 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.007431 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.005085 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004535 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006633 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006633 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005023 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007650 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010451 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006489 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004399 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.009805 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005230 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.010471 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.011091 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.020164 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012244 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004668 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008408 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005023 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.011091 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.009805 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005230 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008408 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.007650 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.010471 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020164 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012244 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010451 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006489 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004399 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.004395
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.099714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.007931 27.427206
2 1.073443 29.209880
3 1.099715 29.924766
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.539555470349939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0183 %
Double Excitation Contribution (+/-): 0.6500 % / 99.3317 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.009553 |
| 3 2 | 1 1 | 4 | | 0.009553 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572547 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002704
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9513 %
Double Excitation Contribution (+/-): 0.1489 % / 0.8998 %
||T1||/||T2|| : 9.7136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703337 |
| 3 2 | 1 1 | 4 | | 0.703337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.004096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7926 %
Double Excitation Contribution (+/-): 0.1637 % / 1.0436 %
||T1||/||T2|| : 9.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.702821 |
| 3 2 | 1 1 | 4 | | -0.702821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.009995 |
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | -0.004561 |
| 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.005485 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | 0.004766 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004561 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.006798 |
| 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.005485 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | 0.005352 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004766 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005352 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | 0.007222 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | -0.008108 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | 0.008108 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | 0.006569 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | -0.007377 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | 0.013333 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | -0.006673 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | 0.020372 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | -0.006658 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.008108 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.007222 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006569 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008108 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 133 | 0.005732 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 151 | -0.005306 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 151 | 0.006722 |
| 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004597 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 134 | 0.006722 |
| 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.006482 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004597 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004597 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004597 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009791 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012505 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.020342 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.007377 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.013333 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.020372 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006673 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006658 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | 0.009791 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012505 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.020342 |
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.006760 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | 0.006773 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | -0.005108 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | -0.006773 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017780 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | -0.004485 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015510 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | -0.007713 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | 0.014442 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.005797 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | -0.006773 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.009056 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.010722 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | -0.005007 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | -0.005454 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | -0.011317 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005886 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006773 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009056 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010722 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011317 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005886 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.005108 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015510 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017780 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004485 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.007713 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014442 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005797 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.005007 |
| 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | 0.005454 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005454 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | -0.005454 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.009064 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | 0.007448 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.005758 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020705 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007431 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.009064 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007448 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.005085 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004535 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | 0.005758 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | 0.020705 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | -0.007431 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | 0.005085 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | -0.004535 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | 0.006633 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006633 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.005023 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | -0.007650 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.010451 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.006489 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | 0.004399 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | 0.009805 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | -0.005230 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.010471 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | -0.011091 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.020164 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.012244 |
| 7 5 2 1 | 2 6 1 3 | 5 18 | (-) 1195 | -0.004668 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | 0.008408 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.005023 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.011091 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.009805 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005230 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.008408 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.007650 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.010471 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.020164 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.012244 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010451 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006489 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.004399 |
| 7 1 2 5 | 2 3 1 1 | 5 27 | (-) 1294 | 0.004668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.004395
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.073443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.008496 27.442584
2 1.073454 29.210175
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.565816192125794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0184 %
Double Excitation Contribution (+/-): 0.6504 % / 99.3312 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.009574 |
| 3 2 | 1 1 | 4 | | 0.009574 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.572888 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.777400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.002710
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9513 %
Double Excitation Contribution (+/-): 0.1489 % / 0.8998 %
||T1||/||T2|| : 9.7136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703337 |
| 3 2 | 1 1 | 4 | | 0.703337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.004456 |
| 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004671 |
| 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.004456 |
| 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.005206 |
| 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004671 |
| 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | 0.005206 |
| 4 2 2 1 | 1 1 1 3 | 7 5 | (-) 79 | -0.006864 |
| 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.007829 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.005339 |
| 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010563 |
| 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006211 |
| 1 2 3 1 | 5 1 1 3 | 12 5 | (-) 84 | -0.004628 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006366 |
| 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.011973 |
| 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.006482 |
| 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.019168 |
| 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.006590 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.005339 |
| 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010563 |
| 3 1 1 2 | 1 1 3 1 | 5 7 | (-) 113 | 0.004628 |
| 3 1 1 2 | 1 2 3 1 | 5 8 | (-) 131 | 0.006864 |
| 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006211 |
| 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.007829 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.007144 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | -0.008330 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | -0.007144 |
| 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.009205 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.010618 |
| 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.019015 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006366 |
| 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.011973 |
| 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.019168 |
| 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.006482 |
| 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.006590 |
| 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.009205 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | -0.010618 |
| 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | -0.019015 |
| 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.004703 |
| 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006731 |
| 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.015391 |
| 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004449 |
| 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | 0.014020 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.008026 |
| 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014429 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | -0.004116 |
| 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | 0.005916 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | 0.009308 |
| 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | -0.010828 |
| 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004923 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005359 |
| 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011375 |
| 2 1 3 1 | 2 2 1 3 | 7 12 | (-) 430 | 0.004223 |
| 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | -0.005740 |
| 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006731 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.009308 |
| 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.010828 |
| 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.011375 |
| 2 3 3 3 | 1 2 1 1 | 6 19 | (-) 492 | -0.004223 |
| 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.005740 |
| 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.004703 |
| 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.014020 |
| 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.015391 |
| 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.004449 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.008026 |
| 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014429 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.004116 |
| 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.005916 |
| 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | 0.004923 |
| 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.005359 |
| 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | 0.008734 |
| 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.007063 |
| 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | 0.006051 |
| 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.020086 |
| 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.007401 |
| 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.008734 |
| 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | 0.007063 |
| 3 5 5 2 | 1 1 2 1 | 19 10 | (-) 802 | 0.004645 |
| 3 5 5 2 | 1 2 2 1 | 19 11 | (-) 822 | 0.004952 |
| 3 5 5 2 | 1 4 2 1 | 19 13 | (-) 862 | -0.004430 |
| 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.006051 |
| 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.020086 |
| 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.007401 |
| 8 2 2 5 | 1 1 1 2 | 10 19 | (-) 973 | -0.004952 |
| 5 2 3 5 | 2 1 1 2 | 12 19 | (-) 975 | 0.004430 |
| 5 2 3 5 | 6 1 1 2 | 16 19 | (-) 979 | -0.004645 |
| 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006384 |
| 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.006384 |
| 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004217 |
| 8 5 1 1 | 1 1 1 3 | 1 13 | (-) 1136 | 0.009103 |
| 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | 0.010985 |
| 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | -0.006367 |
| 8 5 1 1 | 1 4 2 3 | 2 16 | (-) 1170 | -0.005117 |
| 7 5 2 1 | 2 5 1 2 | 5 11 | (-) 1118 | -0.010342 |
| 7 5 2 1 | 3 5 1 2 | 6 11 | (-) 1119 | 0.005680 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | 0.008945 |
| 7 5 2 1 | 1 6 1 2 | 4 12 | (-) 1128 | 0.006203 |
| 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.017513 |
| 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | -0.009565 |
| 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007910 |
| 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.004217 |
| 7 6 2 2 | 1 3 1 1 | 4 21 | (-) 1227 | 0.006203 |
| 6 6 3 2 | 2 2 1 1 | 8 20 | (-) 1220 | -0.010342 |
| 6 6 3 2 | 3 2 1 1 | 9 20 | (-) 1221 | 0.005680 |
| 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.007910 |
| 7 7 2 3 | 1 1 1 1 | 4 22 | (-) 1238 | 0.009103 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.008945 |
| 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.017513 |
| 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.009565 |
| 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | 0.010985 |
| 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | -0.006367 |
| 7 1 2 5 | 2 1 1 1 | 5 25 | (-) 1272 | -0.005117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.004096
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.008496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009856 27.479570
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.009856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.009828 27.478811
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.629442640150955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0186 %
Double Excitation Contribution (+/-): 0.6511 % / 99.3303 %
||T1||/||T2|| : 0.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.009630 |
| 3 2 | 1 1 | 4 | | 0.009630 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.573630 |
| 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.776774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.002726
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1907
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.892828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7011718105 19.0798555317
2 0.8458941002 23.0179493613
3 0.8891601481 24.1952784142
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.938098593565144
@@ 5 2 -107.793376303835316
@@ 5 3 -107.750110255925293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3220 %
Double Excitation Contribution : 3.6780 %
||T1||/||T2|| : 5.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686771 |
| 7 3 | 1 1 | 22 | | -0.686771 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079719 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5369 %
Double Excitation Contribution : 4.4631 %
||T1||/||T2|| : 4.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | -0.215633 |
| 5 1 | 1 3 | 13 | | 0.577171 |
| 6 2 | 1 1 | 19 | | -0.531752 |
| 7 3 | 1 1 | 22 | | -0.531752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042411 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050344 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069391 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8989 %
Double Excitation Contribution : 5.1011 %
||T1||/||T2|| : 4.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.281134 |
| 5 1 | 1 3 | 13 | | 0.730472 |
| 6 2 | 1 1 | 19 | | 0.388140 |
| 7 3 | 1 1 | 22 | | 0.388140 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.059721 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.045267 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066226 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.075704 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.075704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045171
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= 0.889160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701177 19.080005
2 0.845897 23.018029
3 0.889162 24.195332
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.750108304933647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3220 %
Double Excitation Contribution : 3.6780 %
||T1||/||T2|| : 5.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686771 |
| 7 3 | 1 1 | 22 | | -0.686771 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079719 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196288
Printed all double excitations greater than 0.038356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5368 %
Double Excitation Contribution : 4.4632 %
||T1||/||T2|| : 4.6266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | -0.215620 |
| 5 1 | 1 3 | 13 | | 0.577233 |
| 6 2 | 1 1 | 19 | | -0.531719 |
| 7 3 | 1 1 | 22 | | -0.531719 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042416 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050350 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069389 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195486
Printed all double excitations greater than 0.042253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8990 %
Double Excitation Contribution : 5.1010 %
||T1||/||T2|| : 4.3132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.281129 |
| 5 1 | 1 3 | 13 | | 0.730425 |
| 6 2 | 1 1 | 19 | | 0.388183 |
| 7 3 | 1 1 | 22 | | 0.388183 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.059718 |
| 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.045264 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.066222 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.075702 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.075702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045171
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= 0.845897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701248 19.081916
2 0.845948 23.019427
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.793322007226550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3306 %
Double Excitation Contribution : 3.6694 %
||T1||/||T2|| : 5.1237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686800 |
| 7 3 | 1 1 | 22 | | -0.686800 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.079527 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.079527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5469 %
Double Excitation Contribution : 4.4531 %
||T1||/||T2|| : 4.6321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 31 | | -0.215624 |
| 5 1 | 1 3 | 13 | | 0.577884 |
| 6 2 | 1 1 | 19 | | -0.531407 |
| 7 3 | 1 1 | 22 | | -0.531407 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.042423 |
| 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.050340 |
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.069163 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.069163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195496
Printed all double excitations greater than 0.042205
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701468 19.087902
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701467 19.087894
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.937803193734339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3562 %
Double Excitation Contribution : 3.6438 %
||T1||/||T2|| : 5.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686891 |
| 7 3 | 1 1 | 22 | | -0.686891 |
+-----------------------------------------------------------------------------+
| 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078938 |
| 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196322
Printed all double excitations greater than 0.038178
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3780
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.810452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6139096376 16.7053310200
2 0.6578322005 17.9005247548
3 0.8100027560 22.0412962046
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.025360766391159
@@ 5 2 -107.981438203480749
@@ 5 3 -107.829267648030054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4473 %
Double Excitation Contribution (+/-): 0.1364 % / 0.4163 %
||T1||/||T2|| : 13.4140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686243 |
| 7 3 | 1 1 | 22 | | 0.686243 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004167 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004167 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003078 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003078 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004553 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004565 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006025 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009825 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013461 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010588 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005925 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004845 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007708 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005052 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003504 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004506 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005036 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008157 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003510 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003065 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004553 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004565 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006025 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009825 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003504 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004506 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005036 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008157 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007852 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003091 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007175 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010588 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004575 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003065 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003510 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013461 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005925 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004845 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007708 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005052 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003277 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003277 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004074 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005027 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004074 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005027 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011259 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011259 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003484 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003484 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006566 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005104 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003070 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003151 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004358 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004883 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004486 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004198 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007893 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007893 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003006 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003289 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003080 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003514 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003124 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003965 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006751 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006443 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009069 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004974 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004385 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009810 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003273 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009810 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003273 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003420 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007540 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011259 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011259 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003484 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006566 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005104 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003070 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003151 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007893 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004358 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004883 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004486 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004198 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003484 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007893 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003006 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003289 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003080 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003514 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006443 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009069 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004385 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003965 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006751 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009810 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003273 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003595 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004974 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003124 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007540 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009810 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003273 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003420 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004565 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004565 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007175 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007852 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004575 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.002974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4152 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4728 %
||T1||/||T2|| : 13.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692050 |
| 7 3 | 1 1 | 22 | | 0.692050 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003403 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003403 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003256 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003194 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003256 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003194 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004716 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004665 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006370 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010937 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003613 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013704 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008578 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008517 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005403 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006719 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005475 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003906 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004137 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004965 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007955 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003140 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003435 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010296 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004716 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004665 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006370 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010937 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003906 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004137 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004965 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007955 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004088 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010296 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003613 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008434 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003472 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003140 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003435 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003425 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013704 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008517 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005403 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006719 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005475 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003196 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003196 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003724 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004759 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003724 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004759 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003082 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011488 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006671 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006472 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005333 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003311 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003460 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004184 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004646 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005025 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004573 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004287 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004289 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007961 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003315 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003370 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003137 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003555 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004274 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005462 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003961 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006916 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006582 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010197 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004076 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005365 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004024 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003444 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009580 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003161 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003239 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005235 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006671 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003082 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011488 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006472 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005333 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003311 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003460 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004184 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004646 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005025 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004573 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004287 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004289 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007961 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003315 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003370 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004274 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003137 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003555 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005462 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006582 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010197 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004024 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003961 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006916 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004076 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005365 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003444 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009580 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003161 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003239 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005235 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004602 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006907 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003129 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005138 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003349 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006657 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003257 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004602 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006907 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003129 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005138 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008434 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004088 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003257 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003472 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003425 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003349 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9050 %
Double Excitation Contribution (+/-): 0.1902 % / 0.9048 %
||T1||/||T2|| : 9.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.368818 |
| 5 1 | 1 3 | 13 | | 0.893507 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.021743 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.029986 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.029986 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023547 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
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= 0.810003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613910 16.705333
2 0.657832 17.900529
3 0.810002 22.041287
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.829267997205747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4473 %
Double Excitation Contribution (+/-): 0.1364 % / 0.4163 %
||T1||/||T2|| : 13.4140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686243 |
| 7 3 | 1 1 | 22 | | 0.686243 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004167 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004167 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003078 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003078 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004553 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004565 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.006025 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009825 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013461 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010588 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005925 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004845 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007708 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005052 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003504 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004506 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005036 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008157 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003510 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003065 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004553 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004565 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006025 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009825 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003504 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004506 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005036 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008157 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007852 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003091 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007175 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010588 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004575 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003065 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003510 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013461 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005925 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004845 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007708 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005052 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003277 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003277 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004074 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005027 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004074 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005027 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011259 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011259 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003484 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003484 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006566 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005104 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003070 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003151 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004358 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004883 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004486 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004198 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007893 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007893 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.003006 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003289 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003080 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003514 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003124 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003965 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006751 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006443 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009069 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003595 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004974 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004385 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009810 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003273 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009810 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003273 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003420 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007540 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011259 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011259 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003484 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006566 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005104 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003070 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003151 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007893 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004358 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004883 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004486 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004198 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003484 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007893 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003006 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003289 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003080 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003514 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006443 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009069 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004385 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003965 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006751 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009810 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003273 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003595 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004974 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003124 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007540 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009810 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003273 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003420 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004565 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004565 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007175 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007852 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004575 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.002974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4152 %
Double Excitation Contribution (+/-): 0.1120 % / 0.4728 %
||T1||/||T2|| : 13.0387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692050 |
| 7 3 | 1 1 | 22 | | 0.692050 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003403 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003403 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003256 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003194 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003256 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003194 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004716 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004665 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006370 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010937 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003613 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013704 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008578 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008517 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005403 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006719 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005475 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003906 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004137 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004965 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007955 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003140 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003435 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010296 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005557 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004716 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004665 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006370 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010937 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003906 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004137 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004965 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007955 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004088 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010296 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003613 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008434 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008578 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003472 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005557 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003140 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003435 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003425 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013704 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008517 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005403 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006719 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005475 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003196 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003196 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003724 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004759 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003724 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004759 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003082 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011488 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006671 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006472 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005333 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003311 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003460 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004184 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004646 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005025 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004573 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004287 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004289 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007961 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003315 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003370 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003137 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003555 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004274 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005462 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003961 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006916 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006582 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010197 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004076 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005365 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004024 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003444 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009580 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003161 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003239 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005235 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006671 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003082 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011488 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006472 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005333 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003311 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003460 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004184 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004646 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005025 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004573 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004287 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004289 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007961 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003315 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003370 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004274 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003137 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003555 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005462 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006582 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010197 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004024 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003961 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006916 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004076 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005365 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003444 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009580 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003161 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003239 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005235 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004602 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006907 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003129 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005138 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003349 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006657 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003257 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004602 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006907 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003129 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005138 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008434 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004088 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003257 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003472 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003425 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003349 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.003059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9050 %
Double Excitation Contribution (+/-): 0.1902 % / 0.9048 %
||T1||/||T2|| : 9.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 30 | | 0.368818 |
| 5 1 | 1 3 | 13 | | 0.893507 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.021743 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.029986 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.029986 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.023547 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.023547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
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= 0.657832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613980 16.707252
2 0.657934 17.903288
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= 0.657934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613980 16.707252
2 0.657934 17.903287
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.981336682412547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4490 %
Double Excitation Contribution (+/-): 0.1359 % / 0.4151 %
||T1||/||T2|| : 13.4342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686249 |
| 7 3 | 1 1 | 22 | | 0.686249 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004163 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004163 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003075 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003195 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003075 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003195 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004537 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004561 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005996 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009786 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003063 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003410 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013425 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010554 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005904 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004842 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007693 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005049 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003493 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004494 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005028 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008145 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003513 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003067 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004537 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004561 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005996 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009786 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003493 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004494 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005028 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008145 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007832 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003090 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003063 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003410 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007142 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010554 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004573 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003067 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003513 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008583 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013425 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005904 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004842 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007693 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005049 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003275 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003275 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004070 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005028 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004070 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005028 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011250 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011250 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003483 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003483 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006551 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005098 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003065 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003148 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004064 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004352 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004875 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004482 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004187 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004353 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007888 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007888 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002996 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003280 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003077 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003515 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003123 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003669 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003960 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006747 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006414 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009049 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003584 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004970 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004381 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009804 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003272 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009804 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003272 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003419 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007536 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005323 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011250 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011250 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003483 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006551 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005098 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003065 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003148 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004064 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007888 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004352 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004875 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004482 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004187 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004353 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003483 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007888 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002996 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003280 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003077 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003515 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003669 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006414 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009049 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004381 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003960 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006747 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009804 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003272 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003584 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004970 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003123 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007536 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009804 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003272 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003419 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005323 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004561 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004561 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007142 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007832 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004573 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008583 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199448
Printed all double excitations greater than 0.002969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4170 %
Double Excitation Contribution (+/-): 0.1116 % / 0.4715 %
||T1||/||T2|| : 13.0581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | -0.692060 |
| 7 3 | 1 1 | 22 | | 0.692060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003399 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003399 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003254 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.003193 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003254 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003193 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.004701 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.004659 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | -0.006337 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.010899 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | 0.003612 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.013666 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.008540 |
| 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.011019 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.008492 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | -0.005400 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.006705 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.005471 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003896 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004126 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004957 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007945 |
| 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.003129 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003437 |
| 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.010279 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.005556 |
| 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | -0.003768 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004701 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004659 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.006337 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.010899 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003896 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004126 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004957 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007945 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.004077 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.010279 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | 0.003768 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003612 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.008401 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008540 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003473 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.005556 |
| 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.003129 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003437 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003419 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.011019 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013666 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.008492 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.005400 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006705 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005471 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.003192 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003192 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.003722 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | -0.004760 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.003722 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004760 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | 0.003075 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011478 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.006664 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003431 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.006459 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.005328 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | 0.003305 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003458 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.004183 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.004639 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.005018 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004569 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | 0.004276 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.004288 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.007956 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | -0.003306 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | 0.003360 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | -0.003134 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.003435 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | -0.003554 |
| 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004270 |
| 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | 0.005460 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | -0.003958 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | 0.006911 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.006553 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010173 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.004066 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.005360 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | -0.004021 |
| 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | 0.003441 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009574 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | -0.003160 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | 0.003238 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003897 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.005234 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.006664 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003075 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011478 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003431 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006459 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005328 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003305 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003458 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004183 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004639 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.005018 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004569 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004276 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004288 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007956 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.003306 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003360 |
| 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004270 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003134 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003435 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003554 |
| 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | -0.005460 |
| 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003897 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006553 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.010173 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004021 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003958 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006911 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.004066 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.005360 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | 0.003441 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009574 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003160 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003238 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005234 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004598 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006901 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | -0.003128 |
| 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.005134 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.003347 |
| 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006654 |
| 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003255 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004598 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006901 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | 0.003128 |
| 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.005134 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008401 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.004077 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003255 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003473 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003419 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.003347 |
| 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003054
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614002 16.707839
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.025268602486378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4497 %
Double Excitation Contribution (+/-): 0.1358 % / 0.4145 %
||T1||/||T2|| : 13.4436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 19 | | 0.686236 |
| 7 3 | 1 1 | 22 | | 0.686236 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.004163 |
| 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.004163 |
| 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.003076 |
| 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.003196 |
| 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003076 |
| 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.003196 |
| 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004536 |
| 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.004561 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.005972 |
| 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.009757 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003064 |
| 1 2 5 2 | 4 2 1 1 | 28 17 | (-) 572 | -0.003411 |
| 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.013405 |
| 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.010536 |
| 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.005886 |
| 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.004841 |
| 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.007692 |
| 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.005049 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | 0.003495 |
| 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | -0.004496 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005025 |
| 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008142 |
| 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.003513 |
| 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.003066 |
| 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004536 |
| 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.004561 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.005972 |
| 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.009757 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003495 |
| 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.004496 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005025 |
| 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008142 |
| 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.007832 |
| 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.003090 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003064 |
| 6 5 2 5 | 1 1 1 1 | 19 20 | (-) 665 | -0.003411 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.007122 |
| 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.010536 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | 0.004572 |
| 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.003066 |
| 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003513 |
| 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.008584 |
| 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.013405 |
| 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.005886 |
| 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.004841 |
| 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.007692 |
| 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.005049 |
| 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | 0.003273 |
| 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | 0.003273 |
| 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004071 |
| 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.005028 |
| 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004071 |
| 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.005028 |
| 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011248 |
| 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011248 |
| 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | -0.003481 |
| 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | 0.003481 |
| 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006542 |
| 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | 0.005094 |
| 5 2 2 1 | 2 2 1 3 | 11 6 | (+) 1165 | -0.003062 |
| 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003149 |
| 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004063 |
| 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004344 |
| 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004877 |
| 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004482 |
| 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.004181 |
| 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004354 |
| 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007884 |
| 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007884 |
| 6 1 1 2 | 2 1 2 1 | 5 7 | (-) 1179 | 0.002990 |
| 6 1 1 2 | 2 2 1 1 | 2 8 | (-) 1196 | -0.003275 |
| 6 1 1 2 | 2 4 2 1 | 5 10 | (-) 1239 | 0.003075 |
| 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.003515 |
| 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003123 |
| 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003670 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.003959 |
| 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006742 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.006394 |
| 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009027 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003581 |
| 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004963 |
| 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.004383 |
| 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009802 |
| 5 4 2 3 | 4 1 1 1 | 13 12 | (-) 1287 | 0.003271 |
| 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009802 |
| 6 6 1 5 | 1 3 3 1 | 7 15 | (-) 1341 | -0.003271 |
| 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003419 |
| 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007537 |
| 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005322 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011248 |
| 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011248 |
| 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003481 |
| 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006542 |
| 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.005094 |
| 5 3 3 1 | 1 2 1 3 | 11 6 | (+) 1525 | -0.003062 |
| 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003149 |
| 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004063 |
| 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007884 |
| 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004344 |
| 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004877 |
| 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004482 |
| 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.004181 |
| 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004354 |
| 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | 0.003481 |
| 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007884 |
| 7 4 1 2 | 2 1 2 1 | 5 7 | (-) 1539 | 0.002990 |
| 7 1 1 3 | 2 1 1 1 | 2 8 | (-) 1556 | -0.003275 |
| 7 1 1 3 | 3 4 1 1 | 3 11 | (-) 1617 | 0.003075 |
| 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.003515 |
| 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003670 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.006394 |
| 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.009027 |
| 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.004383 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.003959 |
| 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006742 |
| 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009802 |
| 3 1 5 3 | 1 2 2 1 | 19 9 | (-) 1593 | -0.003271 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003581 |
| 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004963 |
| 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003123 |
| 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007537 |
| 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.009802 |
| 5 7 3 5 | 1 1 1 1 | 11 13 | (-) 1665 | -0.003271 |
| 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003419 |
| 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005322 |
| 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004561 |
| 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004561 |
| 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007122 |
| 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.007832 |
| 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.004572 |
| 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.008584 |
| 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.003090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.062602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5589582594 15.2100279538
2 0.9720034027 26.4495580445
3 1.0591724951 28.8215497093
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.080312144631918
@@ 6 2 -107.667267001320852
@@ 6 3 -107.580097908911512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5334 %
Double Excitation Contribution : 5.4666 %
||T1||/||T2|| : 4.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961618 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048291 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136345 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088866 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3127 %
Double Excitation Contribution : 5.6873 %
||T1||/||T2|| : 4.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087234 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092318 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062946 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073527 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052953 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2043 %
Double Excitation Contribution : 5.7957 %
||T1||/||T2|| : 4.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.966556 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064819 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.063552 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.073490 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.059280 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.052151 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048149
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.059172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558957 15.209999
2 0.972003 26.449541
3 1.059177 28.821665
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.580093685157394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5334 %
Double Excitation Contribution : 5.4666 %
||T1||/||T2|| : 4.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961618 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048291 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.136345 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088866 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3127 %
Double Excitation Contribution : 5.6873 %
||T1||/||T2|| : 4.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087235 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.092319 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062945 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073525 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052952 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2051 %
Double Excitation Contribution : 5.7949 %
||T1||/||T2|| : 4.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.966560 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064815 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.063550 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.073482 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.059277 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.052147 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.092374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048145
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= 0.972003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558957 15.209991
2 0.972016 26.449891
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.667254772251127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5564 %
Double Excitation Contribution : 5.4436 %
||T1||/||T2|| : 4.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.961742 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048246 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.135964 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.088573 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050006 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.048133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3384 %
Double Excitation Contribution : 5.6616 %
||T1||/||T2|| : 4.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.086959 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.091999 |
| 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062815 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073282 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.052823 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | 1292 | 0.048182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194256
Printed all double excitations greater than 0.047588
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558978 15.210567
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.080292351430856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6499 %
Double Excitation Contribution : 5.3501 %
||T1||/||T2|| : 4.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.962236 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.048017 |
| 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.134379 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.087419 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049653 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.047586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046261
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.048405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4961822278 13.5018052397
2 0.9548382258 25.9824698217
3 1.0456508654 28.4536074466
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.143088176196699
@@ 6 2 -107.684432178188572
@@ 6 3 -107.593619538674915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.979788 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025964 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048025 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022050 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026616 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
||T1||/||T2|| : 8.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.975092 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024155 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044575 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044574 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029865 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029603 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3057 %
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
||T1||/||T2|| : 7.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979718 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029012 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037545 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.038484 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.031967 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.026429 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026033
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.045651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496180 13.501748
2 0.954835 25.982395
3 1.045650 28.453574
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.593620755392493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.979788 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025964 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048025 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022050 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026616 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
||T1||/||T2|| : 8.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.975093 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024155 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044575 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044574 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029865 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029603 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3057 %
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
||T1||/||T2|| : 7.6172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 10 | | 0.979719 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029013 |
| 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.037545 |
| 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.038484 |
| 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.031967 |
| 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.026429 |
| 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026033
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= 0.954835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496197 13.502208
2 0.954847 25.982712
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.684423263378719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8848 %
Double Excitation Contribution (+/-): 0.2192 % / 0.8961 %
||T1||/||T2|| : 9.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.979815 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025893 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047884 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.022027 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023899 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026525 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5542 %
Double Excitation Contribution (+/-): 0.2002 % / 1.2455 %
||T1||/||T2|| : 8.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 19 | | 0.975146 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.024069 |
| 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.044443 |
| 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.044434 |
| 6 1 1 1 | 2 1 1 3 | 2 11 | (-) 814 | 0.029792 |
| 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.029547 |
| 3 4 5 1 | 2 1 2 3 | 20 3 | (-) 1292 | 0.026032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024048
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496289 13.504720
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.142981050363787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9023 %
Double Excitation Contribution (+/-): 0.2159 % / 0.8818 %
||T1||/||T2|| : 9.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 7 | | 0.979930 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025591 |
| 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.047265 |
| 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021914 |
| 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023716 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.026151 |
| 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020954
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1630
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.062602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5589582594 15.2100279538
2 0.9720034027 26.4495580445
3 1.0591724951 28.8215497093
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.080312144631918
@@ 7 2 -107.667267001320852
@@ 7 3 -107.580097908911512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5334 %
Double Excitation Contribution : 5.4666 %
||T1||/||T2|| : 4.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961618 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136345 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088866 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048291 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3127 %
Double Excitation Contribution : 5.6873 %
||T1||/||T2|| : 4.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087234 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092318 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062946 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073527 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048323 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2043 %
Double Excitation Contribution : 5.7957 %
||T1||/||T2|| : 4.0316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.966556 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064819 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.063552 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.073490 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.052151 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.059280 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048149
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.059172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558957 15.209999
2 0.972003 26.449541
3 1.059177 28.821665
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.580093685157394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5334 %
Double Excitation Contribution : 5.4666 %
||T1||/||T2|| : 4.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961618 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.136345 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088866 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048291 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050107 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194457
Printed all double excitations greater than 0.046762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3127 %
Double Excitation Contribution : 5.6873 %
||T1||/||T2|| : 4.0722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.966527 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087235 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.092319 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062945 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073525 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048324 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.194229
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2051 %
Double Excitation Contribution : 5.7949 %
||T1||/||T2|| : 4.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.966560 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.064815 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.063550 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.073482 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.052147 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.059277 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.092374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048145
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= 0.972003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558957 15.209991
2 0.972016 26.449891
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.667254772251127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5564 %
Double Excitation Contribution : 5.4436 %
||T1||/||T2|| : 4.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.961742 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.135964 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.088573 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048246 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.050006 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.048133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3384 %
Double Excitation Contribution : 5.6616 %
||T1||/||T2|| : 4.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.966670 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.086959 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.091999 |
| 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.062815 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.073282 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | 670 | 0.048182 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.052823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194256
Printed all double excitations greater than 0.047588
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558978 15.210567
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.080292351430856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6499 %
Double Excitation Contribution : 5.3501 %
||T1||/||T2|| : 4.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.962236 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.134379 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.087419 |
| 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.048017 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.049653 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046261
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3240
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.048405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4961822278 13.5018052397
2 0.9548382258 25.9824698217
3 1.0456508654 28.4536074466
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.143088176196699
@@ 7 2 -107.684432178188572
@@ 7 3 -107.593619538674915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.979788 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022050 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025964 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026616 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048025 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
||T1||/||T2|| : 8.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.975092 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024155 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044575 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044574 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026096 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029865 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3057 %
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
||T1||/||T2|| : 7.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979718 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029012 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037545 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.038484 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.026429 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.031967 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026033
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.045651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496180 13.501748
2 0.954835 25.982395
3 1.045650 28.453574
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.593620755392493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8806 %
Double Excitation Contribution (+/-): 0.2200 % / 0.8994 %
||T1||/||T2|| : 9.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.979788 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022050 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025964 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026616 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048025 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023944 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5483 %
Double Excitation Contribution (+/-): 0.2012 % / 1.2505 %
||T1||/||T2|| : 8.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.975093 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024155 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044575 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044574 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026096 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029865 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3057 %
Double Excitation Contribution (+/-): 0.2713 % / 1.4230 %
||T1||/||T2|| : 7.6172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 11 | | 0.979719 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | -0.029013 |
| 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.037545 |
| 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.038484 |
| 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.026429 |
| 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.031967 |
| 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026033
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= 0.954835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496197 13.502208
2 0.954847 25.982712
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.684423263378719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8848 %
Double Excitation Contribution (+/-): 0.2192 % / 0.8961 %
||T1||/||T2|| : 9.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.979815 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.022027 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025893 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026525 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047884 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023899 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5542 %
Double Excitation Contribution (+/-): 0.2002 % / 1.2455 %
||T1||/||T2|| : 8.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 19 | | 0.975146 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.024069 |
| 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.044443 |
| 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.044434 |
| 2 4 5 1 | 2 1 1 3 | 18 3 | (-) 670 | 0.026032 |
| 7 1 1 1 | 1 1 2 3 | 4 11 | (-) 996 | 0.029792 |
| 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.029547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024048
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.496289 13.504720
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.142981050363787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9023 %
Double Excitation Contribution (+/-): 0.2159 % / 0.8818 %
||T1||/||T2|| : 9.4923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 7 | | 0.979930 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021914 |
| 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025591 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.026151 |
| 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.047265 |
| 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023716 |
| 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020954
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1378
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.292309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6948384280 18.9075154281
2 0.7004205457 19.0594125771
3 1.2023678903 32.7180946257
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.944431976029975
@@ 8 2 -107.938849858347012
@@ 8 3 -107.436902513691578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8406 %
Double Excitation Contribution : 2.1594 %
||T1||/||T2|| : 6.7312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.690274 |
| 7 2 | 1 1 | 4 | | 0.690274 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006521 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006521 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006255 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006095 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006255 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006095 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013389 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010322 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010798 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017567 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013357 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010497 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008524 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007555 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008524 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013389 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010322 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017567 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010798 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013357 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007555 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010497 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007025 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009108 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007025 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009108 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006282 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006282 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022358 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022358 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006139 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012843 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010937 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008336 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015851 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.009049 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010027 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009285 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008790 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008285 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006139 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015851 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006959 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007988 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008449 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006455 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010806 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010806 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008449 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019711 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006408 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019711 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006408 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011120 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022358 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022358 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006139 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006139 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012843 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010937 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008336 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.009049 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010027 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009285 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008790 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008285 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015851 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015851 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006959 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007988 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008449 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006455 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008449 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019711 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006408 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010806 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010806 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019711 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006408 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011120 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.006003 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013389 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018931 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.008993 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013357 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008291 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.023307 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015677 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010322 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007363 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018429 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014452 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013531 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010539 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026386 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015762 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010826 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017394 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010322 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007363 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.006003 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018931 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.008993 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026386 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013389 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015762 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.023307 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018429 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017394 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013531 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010539 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010826 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013357 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014452 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008291 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197829
Printed all double excitations greater than 0.005878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2319 %
Double Excitation Contribution : 3.7681 %
||T1||/||T2|| : 5.0536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686450 |
| 7 2 | 1 1 | 4 | | 0.686450 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081811 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0114 %
Double Excitation Contribution : 99.9886 %
||T1||/||T2|| : 0.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.006393 |
| 6 3 | 2 1 | 8 | | -0.004017 |
| 7 2 | 1 1 | 4 | | 0.006393 |
| 7 2 | 2 1 | 5 | | 0.004017 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.672940 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.672940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.002135
Printed all double excitations greater than 0.199989
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.202368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694939 18.910241
2 0.700609 19.064545
3 1.204647 32.780125
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.204647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694937 18.910185
2 0.700605 19.064430
3 1.204592 32.778624
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.434678106925432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8450 %
Double Excitation Contribution : 2.1550 %
||T1||/||T2|| : 6.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.690293 |
| 7 2 | 1 1 | 4 | | 0.690293 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006515 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006515 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006253 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006095 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006253 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006095 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013380 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010315 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010800 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017564 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013352 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010490 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008526 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007551 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008526 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013380 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010315 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017564 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010800 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013352 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007551 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010490 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007023 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009109 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007023 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009109 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006276 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006276 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022344 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022344 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006139 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012820 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010929 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008335 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015843 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.009031 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.010016 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009280 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008771 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008282 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006139 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015843 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006936 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007974 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008445 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006450 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010804 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010804 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008445 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019703 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006406 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019703 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006406 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011120 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022344 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022344 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006139 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006139 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012820 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010929 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008335 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.009031 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.010016 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009280 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008771 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008282 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015843 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015843 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006936 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007974 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008445 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006450 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008445 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019703 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006406 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010804 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010804 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019703 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006406 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011120 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005997 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013380 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018869 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009001 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013352 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008273 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.023236 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015658 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010315 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007363 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018376 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014428 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013508 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010532 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.026318 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015765 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010820 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017368 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010315 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007363 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005997 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018869 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009001 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.026318 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013380 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015765 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.023236 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018376 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017368 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013508 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010532 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010820 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013352 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014428 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008273 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197833
Printed all double excitations greater than 0.005872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2550 %
Double Excitation Contribution : 3.7450 %
||T1||/||T2|| : 5.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686531 |
| 7 2 | 1 1 | 4 | | 0.686531 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.081278 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.081278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0115 %
Double Excitation Contribution : 99.9885 %
||T1||/||T2|| : 0.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.006257 |
| 6 3 | 2 1 | 8 | | -0.004303 |
| 7 2 | 1 1 | 4 | | 0.006257 |
| 7 2 | 2 1 | 5 | | 0.004303 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.672752 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.672752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.002148
Printed all double excitations greater than 0.199988
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= 0.700605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695426 18.923518
2 0.701469 19.087933
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= 0.701469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695426 18.923500
2 0.701468 19.087902
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.937802893519475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8665 %
Double Excitation Contribution : 2.1335 %
||T1||/||T2|| : 6.7728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.690363 |
| 7 2 | 1 1 | 4 | | 0.690363 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006485 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006485 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006244 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006098 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006244 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006098 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013341 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010272 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010815 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017553 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013321 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010474 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008535 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007549 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008535 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013341 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010272 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017553 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010815 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013321 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007549 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010474 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007014 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009117 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007014 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009117 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006237 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006237 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022295 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022295 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006137 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012699 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010882 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008325 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015802 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008937 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009983 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009262 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008675 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008279 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006137 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015802 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006840 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007855 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008428 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006423 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010797 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010797 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008428 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019666 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006398 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019666 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006398 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011114 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022295 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022295 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006137 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006137 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012699 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010882 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008325 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008937 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009983 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009262 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008675 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008279 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015802 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015802 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006840 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007855 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008428 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006423 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008428 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019666 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006398 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010797 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010797 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019666 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006398 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011114 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005963 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013341 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018544 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009045 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013321 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008229 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.022808 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015588 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010272 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007360 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018061 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014357 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013425 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010512 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.025959 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015783 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010790 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017283 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010272 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007360 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005963 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018544 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009045 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.025959 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013341 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015783 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.022808 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018061 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017283 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013425 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010512 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010790 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013321 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014357 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008229 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.005843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3563 %
Double Excitation Contribution : 3.6437 %
||T1||/||T2|| : 5.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.686891 |
| 7 2 | 1 1 | 4 | | 0.686891 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.078934 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.078934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038177
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.695426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.695430 18.923621
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.943840122025208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8665 %
Double Excitation Contribution : 2.1335 %
||T1||/||T2|| : 6.7728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.690363 |
| 7 2 | 1 1 | 4 | | 0.690363 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | 0.006485 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | -0.006485 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.006244 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.006098 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.006244 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.006098 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013341 |
| 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.010272 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.010815 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.017553 |
| 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013321 |
| 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.010474 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.008535 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.007549 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.010366 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.008535 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013341 |
| 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.010272 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.017553 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.010815 |
| 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013321 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.007549 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.010366 |
| 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.010474 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.007014 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.009117 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.007014 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.009117 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.006237 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.006237 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022295 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022295 |
| 6 3 1 1 | 2 1 1 3 | 2 5 | 388 | 0.006137 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.012699 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.010882 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008325 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015802 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.008937 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009983 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009262 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.008675 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008279 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | 385 | 0.006137 |
| 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015802 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | 431 | 0.006840 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | 448 | -0.007855 |
| 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.008428 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | -0.006423 |
| 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.010797 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.010797 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.008428 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.019666 |
| 5 1 2 3 | 4 5 1 1 | 13 12 | 539 | 0.006398 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019666 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | 593 | -0.006398 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.011114 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022295 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022295 |
| 7 2 1 1 | 1 1 1 3 | 1 5 | 747 | 0.006137 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | 750 | -0.006137 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.012699 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.010882 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008325 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.008937 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009983 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009262 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.008675 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008279 |
| 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015802 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015802 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | 791 | -0.006840 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | 808 | 0.007855 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.008428 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | 0.006423 |
| 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.008428 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019666 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | 845 | 0.006398 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.010797 |
| 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.010797 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.019666 |
| 5 6 3 5 | 1 1 1 1 | 11 13 | 917 | 0.006398 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.011114 |
| 8 1 1 1 | 1 5 1 2 | 1 10 | 1126 | -0.005963 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013341 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.018544 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.009045 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013321 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.008229 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.022808 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015588 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.010272 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | 1133 | 0.007360 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018061 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.014357 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.013425 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.010512 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.025959 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015783 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.010790 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.017283 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.010272 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | 1226 | -0.007360 |
| 7 3 2 3 | 3 1 1 1 | 6 18 | 1219 | 0.005963 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.018544 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.009045 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.025959 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013341 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015783 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.022808 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018061 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.017283 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.013425 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.010512 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.010790 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013321 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.014357 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.008229 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.005843
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2745
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.116253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6576109886 17.8945052711
2 0.6860115301 18.6673233170
3 1.0425024420 28.3679344886
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.981659415442152
@@ 8 2 -107.953258873967002
@@ 8 3 -107.596767962046897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4110 %
Double Excitation Contribution (+/-): 0.1130 % / 0.4759 %
||T1||/||T2|| : 12.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692039 |
| 7 2 | 1 1 | 4 | | 0.692039 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003411 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003411 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003258 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003193 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003258 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003193 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004672 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005019 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003346 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006732 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003961 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004933 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005030 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003961 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004672 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008512 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003346 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003439 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006732 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005019 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004111 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004933 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003471 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005030 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003727 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004758 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003727 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004758 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003206 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003206 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011507 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003097 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006683 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006506 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005347 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003324 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003463 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004185 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007974 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004667 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005036 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004579 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004314 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004291 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003433 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003344 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003397 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003145 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003433 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005466 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003898 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004280 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003968 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006930 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003353 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006659 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010266 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004099 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005380 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004029 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009593 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003164 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003447 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005237 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003097 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006683 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011507 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003433 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006506 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005347 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003324 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003463 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004185 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004667 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005036 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004579 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004314 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004291 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007974 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003344 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003397 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004280 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003145 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003433 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003447 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006659 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010266 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004029 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009593 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003164 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004099 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005380 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005466 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003968 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006930 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003898 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003353 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005237 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004606 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006919 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.009119 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004415 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006667 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003923 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004152 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006460 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011049 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004983 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007977 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003129 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005150 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008596 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004828 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006745 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005480 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004744 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013351 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005860 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005411 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008657 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003129 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005150 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004744 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008512 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.009119 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003439 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004415 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013351 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004606 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006919 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005860 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006460 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011049 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008596 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004111 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008657 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003471 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006745 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005480 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005411 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006667 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004828 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003923 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004152 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004983 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8800 %
Double Excitation Contribution (+/-): 0.1438 % / 0.9762 %
||T1||/||T2|| : 9.3961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693488 |
| 7 2 | 1 1 | 4 | | 0.693488 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042128 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4540 %
Double Excitation Contribution (+/-): 0.5243 % / 98.0217 %
||T1||/||T2|| : 0.1215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.087974 |
| 8 1 | 1 3 | 3 | | -0.082170 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.680090 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.680090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.024116
Printed all double excitations greater than 0.198541
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.042502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657667 17.896028
2 0.686154 18.671193
3 1.043904 28.406063
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.043904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657666 17.896014
2 0.686152 18.671157
3 1.043878 28.405369
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.595392272083245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4121 %
Double Excitation Contribution (+/-): 0.1128 % / 0.4752 %
||T1||/||T2|| : 13.0033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692046 |
| 7 2 | 1 1 | 4 | | 0.692046 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003409 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003409 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003258 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003193 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003258 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003193 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004669 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005020 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003345 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006731 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003961 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004931 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005029 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003961 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004669 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008492 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003345 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003436 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006731 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005020 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004105 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004931 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005029 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003727 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004758 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003727 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004758 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003204 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003204 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011502 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003093 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006679 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006498 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005344 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003321 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003462 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004185 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007971 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004663 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005031 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004577 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004307 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004290 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003433 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003338 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003392 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003143 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003433 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003555 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005465 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003898 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004278 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003966 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006927 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003352 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006640 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010252 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004093 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005377 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004027 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009590 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003164 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003445 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005237 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003093 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006679 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011502 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003433 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006498 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005344 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003321 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003462 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004185 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004663 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005031 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004577 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004307 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004290 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007971 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003338 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003392 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004278 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003143 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003433 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003445 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006640 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010252 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004027 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009590 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003164 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004093 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005377 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003555 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005465 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003966 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006927 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003898 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003352 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005237 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004604 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006916 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.009098 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004416 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006665 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003918 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004146 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006440 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.011027 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004979 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007971 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003129 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005148 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008582 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004822 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006738 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005477 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004736 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013327 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005861 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005410 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008649 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003129 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005148 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004736 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008492 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.009098 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003436 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004416 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013327 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004604 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006916 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005861 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006440 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.011027 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008582 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004105 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008649 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006738 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005477 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005410 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006665 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004822 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003918 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004146 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004979 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8852 %
Double Excitation Contribution (+/-): 0.1434 % / 0.9714 %
||T1||/||T2|| : 9.4182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693506 |
| 7 2 | 1 1 | 4 | | 0.693506 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041914 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4608 %
Double Excitation Contribution (+/-): 0.5232 % / 98.0160 %
||T1||/||T2|| : 0.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 11 | | 0.088230 |
| 8 1 | 1 3 | 3 | | -0.082302 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.680028 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.680028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.024173
Printed all double excitations greater than 0.198534
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= 0.686152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657913 17.902733
2 0.686755 18.687558
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= 0.686755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657913 17.902728
2 0.686755 18.687546
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.952515693361292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4167 %
Double Excitation Contribution (+/-): 0.1116 % / 0.4717 %
||T1||/||T2|| : 13.0553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692057 |
| 7 2 | 1 1 | 4 | | 0.692057 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003400 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003400 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003255 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003194 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003255 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003194 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004662 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005022 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003342 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006726 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003964 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004922 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005028 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003964 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004662 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008403 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003342 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003419 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006726 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005022 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004083 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004922 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005028 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003722 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004760 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003722 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004760 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003192 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003192 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011481 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003076 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006667 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006460 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005329 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003306 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003460 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004183 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007956 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004638 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005023 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004571 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004277 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004289 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003429 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003308 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003360 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003135 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003436 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003554 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005461 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003897 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004271 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003959 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006911 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003348 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006552 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010172 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004069 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005359 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004023 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009574 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003159 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003443 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005234 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003076 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006667 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011481 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003429 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006460 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005329 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003306 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003460 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004183 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004638 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005023 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004571 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004277 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004289 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007956 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003308 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003360 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004271 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003135 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003436 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003443 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006552 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010172 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004023 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009574 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003159 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004069 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005359 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003554 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005461 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003959 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006911 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003897 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003348 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005234 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004600 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006902 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008998 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004425 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006654 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003900 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004129 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006338 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.010901 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004960 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007947 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003128 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005133 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008495 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004803 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006707 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005473 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004706 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013213 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005867 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005401 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008619 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003128 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005133 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004706 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008403 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008998 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003419 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004425 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013213 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004600 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006902 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005867 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006338 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.010901 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008495 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004083 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008619 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006707 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005473 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005401 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006654 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004803 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003900 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004129 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004960 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9066 %
Double Excitation Contribution (+/-): 0.1419 % / 0.9514 %
||T1||/||T2|| : 9.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | -0.693579 |
| 7 2 | 1 1 | 4 | | 0.693579 |
+-----------------------------------------------------------------------------+
| 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.041048 |
| 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.041048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020913
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.657923 17.902984
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.981347816978996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4167 %
Double Excitation Contribution (+/-): 0.1116 % / 0.4717 %
||T1||/||T2|| : 13.0553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 7 | | 0.692057 |
| 7 2 | 1 1 | 4 | | 0.692057 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | 0.003400 |
| 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | 0.003400 |
| 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.003255 |
| 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.003194 |
| 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.003255 |
| 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.003194 |
| 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.004662 |
| 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.005022 |
| 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.003342 |
| 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.006726 |
| 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003964 |
| 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.004922 |
| 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.005028 |
| 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | 0.003964 |
| 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.004662 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.008403 |
| 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.003342 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003419 |
| 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.006726 |
| 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.005022 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | 0.004083 |
| 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.004922 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003472 |
| 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.005028 |
| 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.003722 |
| 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004760 |
| 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.003722 |
| 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004760 |
| 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003192 |
| 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | 0.003192 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011481 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003076 |
| 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.006667 |
| 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.006460 |
| 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | 0.005329 |
| 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.003306 |
| 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003460 |
| 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004183 |
| 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007956 |
| 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004638 |
| 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.005023 |
| 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004571 |
| 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.004277 |
| 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004289 |
| 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | 0.003429 |
| 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | 0.003308 |
| 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.003360 |
| 6 1 1 3 | 2 3 2 1 | 5 10 | (-) 491 | 0.003135 |
| 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.003436 |
| 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003554 |
| 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.005461 |
| 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003897 |
| 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | 0.004271 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.003959 |
| 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006911 |
| 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003348 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.006552 |
| 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.010172 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.004069 |
| 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.005359 |
| 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.004023 |
| 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009574 |
| 6 7 1 5 | 1 3 3 1 | 7 15 | (-) 593 | -0.003159 |
| 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003239 |
| 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003443 |
| 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005234 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003076 |
| 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.006667 |
| 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011481 |
| 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | 0.003429 |
| 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.006460 |
| 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.005329 |
| 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | -0.003306 |
| 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003460 |
| 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004183 |
| 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004638 |
| 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.005023 |
| 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004571 |
| 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.004277 |
| 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004289 |
| 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007956 |
| 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.003308 |
| 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | -0.003360 |
| 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | -0.004271 |
| 7 1 1 2 | 3 5 1 1 | 3 11 | (-) 869 | 0.003135 |
| 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.003436 |
| 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003443 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | -0.006552 |
| 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | 0.010172 |
| 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.004023 |
| 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009574 |
| 3 1 5 2 | 1 3 2 1 | 19 9 | (-) 845 | -0.003159 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.004069 |
| 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.005359 |
| 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003554 |
| 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.005461 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.003959 |
| 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006911 |
| 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003897 |
| 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003348 |
| 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003239 |
| 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005234 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004600 |
| 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006902 |
| 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.008998 |
| 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004425 |
| 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006654 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | 0.003900 |
| 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | -0.004129 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.006338 |
| 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.010901 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.004960 |
| 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007947 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003128 |
| 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.005133 |
| 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.003613 |
| 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.008495 |
| 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.004803 |
| 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006707 |
| 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.005473 |
| 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004706 |
| 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.013213 |
| 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005867 |
| 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.005401 |
| 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008619 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003128 |
| 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.005133 |
| 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | -0.003613 |
| 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004706 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.008403 |
| 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.008998 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003419 |
| 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004425 |
| 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.013213 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004600 |
| 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006902 |
| 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005867 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.006338 |
| 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.010901 |
| 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.008495 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.004083 |
| 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008619 |
| 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003472 |
| 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006707 |
| 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.005473 |
| 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.005401 |
| 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006654 |
| 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.004803 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.003900 |
| 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.004129 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.004960 |
| 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003055
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.3737804655
Total MP2 energy: -108.6196585002
Total CC2 energy: -108.6206886886
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9233591 | 25.12588 | 202653.885 | 97.14 |
| ^1Ag | 2 | 0.9798125 | 26.66205 | 215043.988 | 96.03 |
| ^1Ag | 3 | 1.1026623 | 30.00497 | 242006.405 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8281309 | 22.53459 | 181753.712 | 99.53 |
| ^3Ag | 2 | 0.9598510 | 26.11887 | 210662.943 | 98.73 |
| ^3Ag | 3 | 1.0145056 | 27.60610 | 222658.239 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6365834 | 17.32231 | 139713.901 | 96.58 |
| ^1B3u | 2 | 0.9528592 | 25.92862 | 209128.414 | 97.10 |
| ^1B3u | 3 | 1.1428378 | 31.09820 | 250823.899 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5288504 | 14.39075 | 116069.252 | 99.25 |
| ^3B3u | 2 | 0.9245841 | 25.15921 | 202922.748 | 99.16 |
| ^3B3u | 3 | 1.1160023 | 30.36797 | 244934.189 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6365834 | 17.32231 | 139713.901 | 96.58 |
| ^1B2u | 2 | 0.9528592 | 25.92862 | 209128.414 | 97.10 |
| ^1B2u | 3 | 1.1428378 | 31.09820 | 250823.899 | 97.75 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5288504 | 14.39075 | 116069.252 | 99.25 |
| ^3B2u | 2 | 0.9245841 | 25.15921 | 202922.748 | 99.16 |
| ^3B2u | 3 | 1.1160023 | 30.36797 | 244934.189 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1109151 | 30.22954 | 243817.676 | 98.10 |
| ^1B1g | 2 | 1.1145937 | 30.32964 | 244625.041 | 98.21 |
| ^1B1g | 3 | 1.7894650 | 48.69382 | 392742.157 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0868820 | 29.57556 | 238543.023 | 99.50 |
| ^3B1g | 2 | 1.1156421 | 30.35816 | 244855.126 | 99.44 |
| ^3B1g | 3 | 1.7766326 | 48.34463 | 389925.776 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7107484 | 19.34045 | 155991.233 | 98.20 |
| ^1B1u | 2 | 0.8528329 | 23.20676 | 187175.181 | 97.43 |
| ^1B1u | 3 | 0.8957521 | 24.37466 | 196594.871 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6194072 | 16.85493 | 135944.160 | 99.61 |
| ^3B1u | 2 | 0.6619016 | 18.01126 | 145270.612 | 99.58 |
| ^3B1u | 3 | 0.8138365 | 22.14562 | 178616.456 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5627323 | 15.31273 | 123505.474 | 96.92 |
| ^1B2g | 2 | 0.9774425 | 26.59756 | 214523.835 | 97.03 |
| ^1B2g | 3 | 1.0722732 | 29.17804 | 235336.753 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4984046 | 13.56228 | 109387.170 | 99.26 |
| ^3B2g | 2 | 0.9605766 | 26.13862 | 210822.188 | 99.17 |
| ^3B2g | 3 | 1.0573583 | 28.77218 | 232063.320 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5627323 | 15.31273 | 123505.474 | 96.92 |
| ^1B3g | 2 | 0.9774425 | 26.59756 | 214523.835 | 97.03 |
| ^1B3g | 3 | 1.0722732 | 29.17804 | 235336.753 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4984046 | 13.56228 | 109387.170 | 99.26 |
| ^3B3g | 2 | 0.9605766 | 26.13862 | 210822.188 | 99.17 |
| ^3B3g | 3 | 1.0573583 | 28.77218 | 232063.320 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6994964 | 19.03426 | 153521.703 | 98.54 |
| ^1Au | 2 | 0.7107488 | 19.34046 | 155991.338 | 98.20 |
| ^1Au | 3 | 1.4631333 | 39.81388 | 321120.644 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6619022 | 18.01127 | 145270.732 | 99.58 |
| ^3Au | 2 | 0.6975436 | 18.98113 | 153093.130 | 99.44 |
| ^3Au | 3 | 1.4375928 | 39.11889 | 315515.141 | 99.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.6973296378
2 ^1Ag -107.6408761761
3 ^1Ag -107.5180263622
1 ^3Ag -107.7925578345
2 ^3Ag -107.6608376864
3 ^3Ag -107.6061830955
1 ^1B3u -107.9841053124
2 ^1B3u -107.6678295140
3 ^1B3u -107.4778509030
1 ^3B3u -108.0918382569
2 ^3B3u -107.6961046099
3 ^3B3u -107.5046863972
1 ^1B2u -107.9841053124
2 ^1B2u -107.6678295140
3 ^1B2u -107.4778509030
1 ^3B2u -108.0918382569
2 ^3B2u -107.6961046099
3 ^3B2u -107.5046863972
1 ^1B1g -107.5097736061
2 ^1B1g -107.5060949789
3 ^1B1g -106.8312237372
1 ^3B1g -107.5338066933
2 ^3B1g -107.5050466361
3 ^3B1g -106.8440561110
1 ^1B1u -107.9099403292
2 ^1B1u -107.7678558031
3 ^1B1u -107.7249365404
1 ^3B1u -108.0012815152
2 ^3B1u -107.9587870712
3 ^3B1u -107.8068522275
1 ^1B2g -108.0579563387
2 ^1B2g -107.6432461673
3 ^1B2g -107.5484155347
1 ^3B2g -108.1222840634
2 ^3B2g -107.6601121136
3 ^3B2g -107.5633303929
1 ^1B3g -108.0579563387
2 ^1B3g -107.6432461673
3 ^1B3g -107.5484155347
1 ^3B3g -108.1222840634
2 ^3B3g -107.6601121136
3 ^3B3g -107.5633303929
1 ^1Au -107.9211923327
2 ^1Au -107.9099398497
3 ^1Au -107.1575553623
1 ^3Au -107.9587865249
2 ^3Au -107.9231450562
3 ^3Au -107.1830959174
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6206886886
Total CCSD energy: -108.6334584322
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9165840 | 24.94152 | 201166.939 | 95.35 |
| ^1Ag | 2 | 0.9778384 | 26.60834 | 214610.721 | 94.61 |
| ^1Ag | 3 | 1.0936682 | 29.76022 | 240032.415 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8252044 | 22.45495 | 181111.432 | 99.28 |
| ^3Ag | 2 | 0.9577658 | 26.06213 | 210205.284 | 98.55 |
| ^3Ag | 3 | 1.0137992 | 27.58688 | 222503.214 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6283630 | 17.09863 | 137909.740 | 94.16 |
| ^1B3u | 2 | 0.9455856 | 25.73069 | 207532.046 | 95.48 |
| ^1B3u | 3 | 1.1337211 | 30.85012 | 248823.021 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5258211 | 14.30832 | 115404.388 | 98.96 |
| ^3B3u | 2 | 0.9179795 | 24.97949 | 201473.202 | 98.80 |
| ^3B3u | 3 | 1.1079365 | 30.14849 | 243163.957 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6283630 | 17.09863 | 137909.740 | 94.16 |
| ^1B2u | 2 | 0.9455856 | 25.73069 | 207532.046 | 95.48 |
| ^1B2u | 3 | 1.1337211 | 30.85012 | 248823.021 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5258211 | 14.30832 | 115404.388 | 98.96 |
| ^3B2u | 2 | 0.9179795 | 24.97949 | 201473.202 | 98.80 |
| ^3B2u | 3 | 1.1079365 | 30.14849 | 243163.957 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0986607 | 29.89608 | 241128.141 | 96.42 |
| ^1B1g | 2 | 1.1016844 | 29.97836 | 241791.784 | 96.47 |
| ^1B1g | 3 | 1.1149319 | 30.33884 | 244699.260 | 0.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0759446 | 29.27794 | 236142.532 | 99.09 |
| ^3B1g | 2 | 1.0864595 | 29.56407 | 238450.307 | 0.55 |
| ^3B1g | 3 | 1.1025142 | 30.00094 | 241973.885 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7042331 | 19.16316 | 154561.291 | 96.85 |
| ^1B1u | 2 | 0.8493905 | 23.11309 | 186419.659 | 96.17 |
| ^1B1u | 3 | 0.8928282 | 24.29509 | 195953.132 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6141080 | 16.71073 | 134781.119 | 99.49 |
| ^3B1u | 2 | 0.6586615 | 17.92309 | 144559.486 | 99.46 |
| ^3B1u | 3 | 0.8104518 | 22.05351 | 177873.603 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5586875 | 15.20266 | 122617.733 | 95.38 |
| ^1B2g | 2 | 0.9715734 | 26.43786 | 213235.710 | 95.22 |
| ^1B2g | 3 | 1.0626018 | 28.91487 | 233214.135 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4961995 | 13.50228 | 108903.201 | 99.03 |
| ^3B2g | 2 | 0.9544490 | 25.97188 | 209477.348 | 98.76 |
| ^3B2g | 3 | 1.0484048 | 28.52854 | 230098.246 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5586875 | 15.20266 | 122617.733 | 95.38 |
| ^1B3g | 2 | 0.9715734 | 26.43786 | 213235.710 | 95.22 |
| ^1B3g | 3 | 1.0626018 | 28.91487 | 233214.135 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4961995 | 13.50228 | 108903.201 | 99.03 |
| ^3B3g | 2 | 0.9544490 | 25.97188 | 209477.348 | 98.76 |
| ^3B3g | 3 | 1.0484048 | 28.52854 | 230098.246 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6970018 | 18.96638 | 152974.208 | 98.01 |
| ^1Au | 2 | 0.7042331 | 19.16316 | 154561.291 | 96.85 |
| ^1Au | 3 | 1.2923087 | 35.16551 | 283628.981 | 0.07 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6586615 | 17.92309 | 144559.492 | 99.46 |
| ^3Au | 2 | 0.6897331 | 18.76859 | 151378.910 | 99.07 |
| ^3Au | 3 | 1.1162532 | 30.37479 | 244989.255 | 1.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7168744081
2 ^1Ag -107.6556200312
3 ^1Ag -107.5397902681
1 ^3Ag -107.8082540243
2 ^3Ag -107.6756926790
3 ^3Ag -107.6196591861
1 ^1B3u -108.0050954160
2 ^1B3u -107.6878728471
3 ^1B3u -107.4997373215
1 ^3B3u -108.1076373468
2 ^3B3u -107.7154789699
3 ^3B3u -107.5255219126
1 ^1B2u -108.0050954160
2 ^1B2u -107.6878728471
3 ^1B2u -107.4997373215
1 ^3B2u -108.1076373468
2 ^3B2u -107.7154789699
3 ^3B2u -107.5255219126
1 ^1B1g -107.5347977713
2 ^1B1g -107.5317739937
3 ^1B1g -107.5185265578
1 ^3B1g -107.5575138781
2 ^3B1g -107.5469988827
3 ^3B1g -107.5309442815
1 ^1B1u -107.9292253677
2 ^1B1u -107.7840679595
3 ^1B1u -107.7406302588
1 ^3B1u -108.0193504616
2 ^3B1u -107.9747969447
3 ^3B1u -107.8230066563
1 ^1B2g -108.0747709280
2 ^1B2g -107.6618850415
3 ^1B2g -107.5708566373
1 ^3B2g -108.1372589335
2 ^3B2g -107.6790093960
3 ^3B2g -107.5850536736
1 ^1B3g -108.0747709280
2 ^1B3g -107.6618850415
3 ^1B3g -107.5708566373
1 ^3B3g -108.1372589335
2 ^3B3g -107.6790093960
3 ^3B3g -107.5850536736
1 ^1Au -107.9364566510
2 ^1Au -107.9292253674
3 ^1Au -107.3411496955
1 ^3Au -107.9747969160
2 ^3Au -107.9437253612
3 ^3Au -107.5172052432
Total SCF energy: -108.3737804655
Total RSTAR energy: -108.6334584322
Total CC3 energy: -108.6392704040
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9162921 | 24.93358 | 201102.876 | 94.41 |
| ^1Ag | 2 | 0.9779045 | 26.61014 | 214625.234 | 93.11 |
| ^1Ag | 3 | 1.0719151 | 29.16829 | 235258.160 | 11.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8252182 | 22.45533 | 181114.466 | 99.18 |
| ^3Ag | 2 | 0.9586067 | 26.08502 | 210389.854 | 98.24 |
| ^3Ag | 3 | 1.0128489 | 27.56102 | 222294.648 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6278595 | 17.08493 | 137799.241 | 93.08 |
| ^1B3u | 2 | 0.9455238 | 25.72901 | 207518.489 | 94.62 |
| ^1B3u | 3 | 1.1300177 | 30.74934 | 248010.205 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5263545 | 14.32284 | 115521.468 | 98.81 |
| ^3B3u | 2 | 0.9182439 | 24.98669 | 201531.242 | 98.60 |
| ^3B3u | 3 | 1.1048691 | 30.06502 | 242490.727 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6278595 | 17.08493 | 137799.241 | 93.08 |
| ^1B2u | 2 | 0.9455238 | 25.72901 | 207518.489 | 94.62 |
| ^1B2u | 3 | 1.1300177 | 30.74934 | 248010.205 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5263545 | 14.32284 | 115521.468 | 98.81 |
| ^3B2u | 2 | 0.9182439 | 24.98669 | 201531.242 | 98.60 |
| ^3B2u | 3 | 1.1048691 | 30.06502 | 242490.727 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0395110 | 28.28653 | 228146.294 | 0.38 |
| ^1B1g | 2 | 1.0959479 | 29.82226 | 240532.752 | 96.01 |
| ^1B1g | 3 | 1.0989434 | 29.90377 | 241190.192 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0098278 | 27.47881 | 221631.574 | 0.02 |
| ^3B1g | 2 | 1.0734542 | 29.21017 | 235595.965 | 98.95 |
| ^3B1g | 3 | 1.0997149 | 29.92477 | 241359.527 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7014672 | 19.08789 | 153954.256 | 96.36 |
| ^1B1u | 2 | 0.8459484 | 23.01943 | 185664.211 | 95.55 |
| ^1B1u | 3 | 0.8891621 | 24.19533 | 195148.522 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6140018 | 16.70784 | 134757.818 | 99.45 |
| ^3B1u | 2 | 0.6579337 | 17.90329 | 144399.760 | 99.42 |
| ^3B1u | 3 | 0.8100024 | 22.04129 | 177774.978 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5589781 | 15.21057 | 122681.501 | 94.65 |
| ^1B2g | 2 | 0.9720156 | 26.44989 | 213332.770 | 94.34 |
| ^1B2g | 3 | 1.0591767 | 28.82166 | 232462.418 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4962894 | 13.50472 | 108922.922 | 98.90 |
| ^3B2g | 2 | 0.9548471 | 25.98271 | 209564.722 | 98.55 |
| ^3B2g | 3 | 1.0456496 | 28.45357 | 229493.569 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5589781 | 15.21057 | 122681.501 | 94.65 |
| ^1B3g | 2 | 0.9720156 | 26.44989 | 213332.770 | 94.34 |
| ^1B3g | 3 | 1.0591767 | 28.82166 | 232462.418 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4962894 | 13.50472 | 108922.922 | 98.90 |
| ^3B3g | 2 | 0.9548471 | 25.98271 | 209564.722 | 98.55 |
| ^3B3g | 3 | 1.0456496 | 28.45357 | 229493.569 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6954303 | 18.92362 | 152629.303 | 97.87 |
| ^1Au | 2 | 0.7014675 | 19.08790 | 153954.322 | 96.36 |
| ^1Au | 3 | 1.2045923 | 32.77862 | 264377.448 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6579226 | 17.90298 | 144397.316 | 99.42 |
| ^3Au | 2 | 0.6867547 | 18.68755 | 150725.236 | 98.91 |
| ^3Au | 3 | 1.0438781 | 28.40537 | 229104.766 | 1.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.7229782701
2 ^1Ag -107.6613658749
3 ^1Ag -107.5673553484
1 ^3Ag -107.8140521682
2 ^3Ag -107.6806636863
3 ^3Ag -107.6264214544
1 ^1B3u -108.0114108571
2 ^1B3u -107.6937465882
3 ^1B3u -107.5092527522
1 ^3B3u -108.1129158601
2 ^3B3u -107.7210264919
3 ^3B3u -107.5344013476
1 ^1B2u -108.0114108571
2 ^1B2u -107.6937465882
3 ^1B2u -107.5092527522
1 ^3B2u -108.1129158601
2 ^3B2u -107.7210264919
3 ^3B2u -107.5344013476
1 ^1B1g -107.5997593934
2 ^1B1g -107.5433225387
3 ^1B1g -107.5403270192
1 ^3B1g -107.6294426402
2 ^3B1g -107.5658161921
3 ^3B1g -107.5395554703
1 ^1B1u -107.9378031937
2 ^1B1u -107.7933220072
3 ^1B1u -107.7501083049
1 ^3B1u -108.0252686025
2 ^3B1u -107.9813366824
3 ^3B1u -107.8292679972
1 ^1B2g -108.0802923514
2 ^1B2g -107.6672547723
3 ^1B2g -107.5800936852
1 ^3B2g -108.1429810504
2 ^3B2g -107.6844232634
3 ^3B2g -107.5936207554
1 ^1B3g -108.0802923514
2 ^1B3g -107.6672547723
3 ^1B3g -107.5800936852
1 ^3B3g -108.1429810504
2 ^3B3g -107.6844232634
3 ^3B3g -107.5936207554
1 ^1Au -107.9438401220
2 ^1Au -107.9378028935
3 ^1Au -107.4346781069
1 ^3Au -107.9813478170
2 ^3Au -107.9525156934
3 ^3Au -107.5953922721
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1185.829 237.050
Date and time (Linux) : Wed Oct 9 08:29:49 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 19 minutes 46 seconds
Total wall time used in DALTON: 3 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 08:29:49 2019
Host name : nazare079.cluster
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