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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-19.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 10:00:57 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.95000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.602771 0.000000 1.000000 0.000000
IC 9.602771 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 52628.46 MHz ( 1.755496 cm-1)
@ Nuclear repulsion energy : 42.631578947368 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.03 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
-26.404829 -2.061090 -0.736824
Huckel EHT eigenvalues for symmetry : 2
-0.876919
Huckel EHT eigenvalues for symmetry : 3
-0.876919
Huckel EHT eigenvalues for symmetry : 5
-26.403944 -1.343428 -0.420285
Huckel EHT eigenvalues for symmetry : 6
-0.583081
Huckel EHT eigenvalues for symmetry : 7
-0.583081
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:00:57 2019
Host name : nazare077.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -198.072611535 3.62D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.992375
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.438302349 7.19D-01 -3.66D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.984111
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.458882909 2.01D-01 -2.06D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991047
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.460512831 3.80D-02 -1.63D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988915
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.460585102 3.58D-03 -7.23D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989216
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.460585712 4.18D-04 -6.10D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989190
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.460585723 3.22D-05 -1.08D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989191
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.460585723 3.21D-06 -5.91D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989191
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.460585723 2.57D-07 -6.25D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.460585722784 2.57D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.37463682 -2.16891600 -0.91905425 1.38151174 1.51332308
3.63421004 4.36776206 7.60892341
2 B3u -0.97532071 1.34162771 3.24220908
3 B2u -0.97532071 1.34162771 3.24220908
4 B1g 3.63421004
5 B1u -26.37356715 -1.34276450 0.64991680 1.36017503 2.45703495
4.11118280 5.61003545 8.38653863
6 B2g -0.52177710 1.49227449 5.05937491
7 B3g -0.52177710 1.49227449 5.05937491
8 Au 4.11118280
E(LUMO) : 0.64991680 au (symmetry 5)
- E(HOMO) : -0.52177710 au (symmetry 6)
------------------------------------------
gap : 1.17169390 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.025 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.460585722784
@ Nuclear repulsion: 42.631578947368
@ Electronic energy: -241.092164670152
@ Final gradient norm: 0.000000256806
Date and time (Linux) : Wed Oct 9 10:00:57 2019
Host name : nazare077.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 F :s 0.7077 -0.0002 -0.0144 -0.0972 -0.3848 0.0000 0.1597
2 F :s 0.0043 0.6446 0.2095 -0.2971 -1.6453 0.0000 0.6550
3 F :s -0.0014 -0.1331 0.1891 0.1285 2.0243 -0.0000 -0.6005
4 F :pz -0.0021 -0.2764 0.6774 0.7639 -0.2328 -0.0000 -0.4758
5 F :pz 0.0016 0.0866 -0.0863 -1.2030 0.2180 0.0000 0.5331
6 F :dxx -0.0006 -0.0040 0.0036 0.0077 -0.0797 -0.3447 0.2270
7 F :dyy -0.0006 -0.0040 0.0036 0.0077 -0.0797 0.3447 0.2270
8 F :dzz -0.0008 0.0204 -0.0243 -0.0787 -0.1268 -0.0000 -0.3506
Orbital 8
1 F :s 0.3730
2 F :s 2.8268
3 F :s -0.9070
4 F :pz -0.0460
5 F :pz -0.0275
6 F :dxx -0.5856
7 F :dyy -0.5856
8 F :dzz -0.5073
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6784 -0.9388 0.1709
2 F :px -0.0558 1.0519 -0.0673
3 F :dxz -0.0335 0.0467 0.6334
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6784 -0.9388 0.1709
2 F :py -0.0558 1.0519 -0.0673
3 F :dyz -0.0335 0.0467 0.6334
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6895
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7076 0.0019 0.0221 0.0139 0.6131 0.0000 -0.1602
2 F :s 0.0035 0.6989 -0.3636 0.0504 2.3792 0.0000 -0.3472
3 F :s -0.0026 0.0954 -1.4263 -0.9568 -5.4590 -0.0000 2.2509
4 F :pz -0.0023 0.2090 0.5415 -1.0537 -0.0647 0.0000 -0.6307
5 F :pz 0.0020 -0.0565 1.1657 1.6901 1.8505 0.0000 -0.8349
6 F :dxx -0.0005 0.0026 0.0004 0.0110 0.1009 0.3631 -0.3092
7 F :dyy -0.0005 0.0026 0.0004 0.0110 0.1009 -0.3631 -0.3092
8 F :dzz -0.0002 -0.0092 0.0123 -0.0702 0.1128 -0.0000 0.5779
Orbital 8
1 F :s 0.2686
2 F :s 2.4926
3 F :s 0.7028
4 F :pz 0.2901
5 F :pz -0.7709
6 F :dxx -0.6147
7 F :dyy -0.6147
8 F :dzz -0.7444
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7725 -0.9068 -0.0273
2 F :px 0.0744 1.5075 -0.2591
3 F :dxz 0.0031 0.0060 0.8481
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7725 -0.9068 -0.0273
2 F :py 0.0744 1.5075 -0.2591
3 F :dyz 0.0031 0.0060 0.8481
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7262
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:00:57 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3746
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3736
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster MP2 energy : -198.8147794478086894
Iter. 1: Coupled cluster CC2 energy : -198.8147390685532230
Iter. 2: Coupled cluster CC2 energy : -198.8158697741400829
Iter. 3: Coupled cluster CC2 energy : -198.8159416142761415
Iter. 4: Coupled cluster CC2 energy : -198.8159384356904980
Iter. 5: Coupled cluster CC2 energy : -198.8159385309080562
Iter. 6: Coupled cluster CC2 energy : -198.8159386531862367
Iter. 7: Coupled cluster CC2 energy : -198.8159386514391258
CC2 energy converged to within 0.10D-07 is -198.815938651439
Final 2-norm of the CC vector function: 1.41734679D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4605857228
Total MP2 energy: -198.8147794478
Total CC2 energy: -198.8159386514
+--------------------------------------------+
! 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: 1541
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3989766436 38.0680909496
2 1.4809760671 40.2994087688
3 1.5988423685 43.5067139806
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.416962007845200
@@ 1 2 -197.334962584296761
@@ 1 3 -197.217096282933483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4474 %
Double Excitation Contribution : 3.5526 %
||T1||/||T2|| : 5.2104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.956385 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.038965 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.038965 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.062806 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.062293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3606 %
Double Excitation Contribution : 1.6394 %
||T1||/||T2|| : 7.7458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | -0.691831 |
| 7 7 | 1 1 | 23 | | 0.691831 |
+-----------------------------------------------------------------------------+
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.029420 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.029420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7995 %
Double Excitation Contribution : 3.2005 %
||T1||/||T2|| : 5.4996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.251026 |
| 2 2 | 1 1 | 11 | | -0.249667 |
| 3 3 | 1 1 | 13 | | -0.249667 |
| 6 6 | 1 1 | 21 | | 0.614914 |
| 7 7 | 1 1 | 23 | | 0.614914 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.042652 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.042652 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.059310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035780
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2921981713 35.1625009134
2 1.3887821909 37.7906857817
3 1.4251411051 38.7800621642
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.523740480184301
@@ 1 2 -197.427156460494416
@@ 1 3 -197.390797546342554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3934 %
Double Excitation Contribution (+/-): 0.1814 % / 0.4252 %
||T1||/||T2|| : 12.8002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.807258 |
| 6 6 | 1 1 | 21 | | 0.359422 |
| 7 7 | 1 1 | 23 | | 0.359422 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.016031 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.016801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.7907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4211 %
Double Excitation Contribution (+/-): 0.1745 % / 0.4044 %
||T1||/||T2|| : 13.1051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.202669 |
| 3 3 | 1 1 | 13 | | 0.202669 |
| 5 5 | 1 1 | 15 | | -0.534316 |
| 6 6 | 1 1 | 21 | | 0.539362 |
| 7 7 | 1 1 | 23 | | 0.539362 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | -0.003501 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | 0.006351 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (+) 112 | -0.005902 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | -0.003976 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | 0.003499 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (-) 127 | -0.003159 |
| 5 1 5 1 | 1 4 1 2 | 15 9 | (+) 114 | 0.004233 |
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | -0.004310 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.003440 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.003711 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.003440 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.003711 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | 0.004995 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | -0.005902 |
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | 0.003861 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004312 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003601 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.005524 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003453 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | 0.004995 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | -0.005902 |
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | 0.003861 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.005524 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003453 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004312 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003601 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (-) 225 | 0.003270 |
| 6 5 6 5 | 2 1 1 1 | 22 15 | (-) 246 | -0.003565 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | 0.004176 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | 0.009049 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (+) 227 | 0.004521 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (-) 268 | 0.003270 |
| 7 5 7 5 | 2 1 1 1 | 24 15 | (-) 291 | -0.003565 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | 0.004176 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | 0.009049 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (+) 270 | 0.004521 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.010189 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.004871 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (+) 379 | -0.007187 |
| 5 2 6 1 | 1 1 1 1 | 13 1 | (-) 379 | -0.004554 |
| 5 2 6 1 | 1 2 1 1 | 13 2 | (+) 380 | 0.004372 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.003577 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | 0.007177 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004667 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.004487 |
| 5 1 6 2 | 1 1 1 1 | 13 5 | (-) 383 | 0.003879 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | -0.005868 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.004487 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | 0.005868 |
| 5 6 6 5 | 1 1 1 1 | 13 11 | (-) 389 | -0.007888 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | 0.004874 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.004874 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.005457 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | -0.005457 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.004871 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (+) 582 | -0.007187 |
| 5 3 7 1 | 1 1 1 1 | 14 1 | (-) 582 | -0.004554 |
| 5 3 7 1 | 1 2 1 1 | 14 2 | (+) 583 | 0.004372 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.003577 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | 0.007177 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.004487 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | 0.005868 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004667 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.004487 |
| 5 1 7 3 | 1 1 1 1 | 14 6 | (-) 587 | 0.003879 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | 0.005868 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.004874 |
| 5 7 7 5 | 1 1 1 1 | 14 11 | (-) 592 | -0.007888 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | -0.004874 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | 0.005457 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.005457 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004011 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004011 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.011485 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | 0.005827 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | 0.007970 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | 0.012573 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.009809 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003390 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 831 | 0.012716 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.008109 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.007146 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.009809 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003390 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (+) 858 | 0.012716 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.008109 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.007146 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | 0.005456 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | 0.005112 |
| 1 5 5 1 | 4 1 1 2 | 20 7 | (-) 943 | 0.004096 |
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | 0.003596 |
| 1 5 5 1 | 4 2 1 2 | 20 8 | (-) 944 | -0.003914 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | 0.003401 |
| 2 5 6 1 | 2 1 1 1 | 23 1 | (-) 1000 | -0.003552 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.015113 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | -0.007737 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.005291 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | 0.003401 |
| 3 5 7 1 | 2 1 1 1 | 25 1 | (-) 1047 | -0.003552 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.015113 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | -0.007737 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.005291 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.007805 |
| 1 6 5 2 | 1 1 1 1 | 17 13 | (-) 895 | 0.003455 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.003418 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009655 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.003949 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008407 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003353 |
| 1 7 5 3 | 1 1 1 1 | 17 15 | (-) 897 | 0.003455 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.003418 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008407 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003353 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009655 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.003949 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.006276 |
| 5 6 2 1 | 1 1 1 1 | 5 1 | (-) 1082 | -0.004176 |
| 2 5 5 2 | 1 1 1 1 | 12 5 | (-) 1142 | 0.005123 |
| 5 7 3 1 | 1 1 1 1 | 6 1 | (-) 1277 | -0.004176 |
| 3 5 5 3 | 1 1 1 1 | 12 6 | (-) 1333 | 0.005123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.003043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5204 %
Double Excitation Contribution (+/-): 0.1539 % / 0.3257 %
||T1||/||T2|| : 14.4052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.201581 |
| 3 3 | 1 1 | 13 | | -0.201581 |
| 6 6 | 1 1 | 21 | | 0.675908 |
| 7 7 | 1 1 | 23 | | -0.675908 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.014729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013851
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6082016654 16.5500091931
2 1.2660000168 34.4496128679
3 1.7330245007 47.1579955331
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.207736986084143
@@ 2 2 -197.549938634605013
@@ 2 3 -197.082914150766413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0679 %
Double Excitation Contribution : 1.9321 %
||T1||/||T2|| : 7.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.971940 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.028735 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.037085 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.031866 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032079 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.036297 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198059
Printed all double excitations greater than 0.027800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0492 %
Double Excitation Contribution : 2.9508 %
||T1||/||T2|| : 5.7349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.963127 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.040471 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.052295 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.046859 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.037369 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.035961 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036609 |
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.037129 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.038143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1604 %
Double Excitation Contribution : 1.8396 %
||T1||/||T2|| : 7.3048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.985477 |
+-----------------------------------------------------------------------------+
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.032272 |
| 2 7 5 3 | 1 2 1 1 | 12 16 | 962 | -0.027378 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.045660 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.039398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027126
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5384668411 14.6524280980
2 1.2363976177 33.6440906118
3 1.7038159295 46.3631898805
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.277471810321202
@@ 2 2 -197.579541033730351
@@ 2 3 -197.112122721944814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3661 %
Double Excitation Contribution (+/-): 0.1920 % / 0.4419 %
||T1||/||T2|| : 12.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.973406 |
| 5 6 | 2 1 | 14 | | -0.207315 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021323 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.018985 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0444 %
Double Excitation Contribution (+/-): 0.2943 % / 0.6613 %
||T1||/||T2|| : 10.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.963432 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.019982 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021805 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020967 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.023124 |
| 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.020950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4346 %
Double Excitation Contribution (+/-): 0.1725 % / 0.3930 %
||T1||/||T2|| : 13.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.969065 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 4 1 1 | 6 4 | (+) 63 | -0.015381 |
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.016736 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.018116 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.018423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6082016654 16.5500091931
2 1.2660000168 34.4496128679
3 1.7330245007 47.1579955331
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.207736986084143
@@ 3 2 -197.549938634605013
@@ 3 3 -197.082914150766413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0679 %
Double Excitation Contribution : 1.9321 %
||T1||/||T2|| : 7.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.971940 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.028735 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.037085 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032079 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.036297 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038904 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.031866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198059
Printed all double excitations greater than 0.027800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0492 %
Double Excitation Contribution : 2.9508 %
||T1||/||T2|| : 5.7349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.963127 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.037369 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036609 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.046859 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.052295 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.040471 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.035961 |
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.037129 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.038143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1604 %
Double Excitation Contribution : 1.8396 %
||T1||/||T2|| : 7.3048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.985477 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.032272 |
| 4 7 6 3 | 1 2 1 1 | 14 16 | 964 | -0.027378 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.045660 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.039398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198152
Printed all double excitations greater than 0.027126
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5384668411 14.6524280980
2 1.2363976177 33.6440906118
3 1.7038159295 46.3631898805
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.277471810321202
@@ 3 2 -197.579541033730351
@@ 3 3 -197.112122721944843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3661 %
Double Excitation Contribution (+/-): 0.1920 % / 0.4419 %
||T1||/||T2|| : 12.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.973406 |
| 5 7 | 2 1 | 15 | | -0.207315 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.018985 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019164 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0444 %
Double Excitation Contribution (+/-): 0.2943 % / 0.6613 %
||T1||/||T2|| : 10.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.963432 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.023124 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021805 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.019982 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020967 |
| 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.020950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4346 %
Double Excitation Contribution (+/-): 0.1725 % / 0.3930 %
||T1||/||T2|| : 13.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.969065 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 4 1 1 | 6 4 | (+) 63 | -0.015381 |
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.016736 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.018116 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.018423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015039
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4696216363 39.9904389895
2 1.4809761263 40.2994103779
3 1.7433141940 47.4379923305
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.346317015106138
@@ 4 2 -197.334962525160790
@@ 4 3 -197.072624457480288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3698 %
Double Excitation Contribution : 1.6302 %
||T1||/||T2|| : 7.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.687027 |
| 7 6 | 1 1 | 8 | | 0.687030 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010028 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005470 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008918 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.008918 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005599 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005599 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010028 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008918 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008918 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008745 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010281 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010281 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005470 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005599 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005599 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010281 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008745 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010281 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006115 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005233 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006115 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006463 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005233 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006115 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006115 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.006463 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006463 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.006463 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005943 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.017158 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015506 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017158 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.005343 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012779 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008888 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010397 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005812 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005641 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.005343 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005943 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008637 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005943 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010397 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005812 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005641 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.008637 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005943 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017158 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012779 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.015506 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.017158 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.008888 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005996 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005515 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006499 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006499 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.005996 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.005515 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006499 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006499 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005783 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005783 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005783 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005783 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.022698 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012827 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.017231 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.020428 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009343 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024118 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007138 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006338 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014306 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023094 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.010858 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023094 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014306 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.017231 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.010858 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007138 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006338 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014306 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.020428 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009343 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.022698 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024118 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012827 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014306 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.011091 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005173 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009436 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.013871 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007739 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.006770 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.020683 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007115 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.011091 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015965 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005173 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013871 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006643 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.020683 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015965 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007115 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.013871 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007739 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.006770 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.013871 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009436 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.005107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.2994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1425 %
Double Excitation Contribution : 1.8575 %
||T1||/||T2|| : 7.2688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.691064 |
| 7 6 | 1 1 | 8 | | 0.691063 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010106 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005513 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008478 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008933 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005596 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010106 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008933 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008478 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.006037 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008835 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010360 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007567 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005513 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005596 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007567 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008835 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010361 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006161 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.025702 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.010639 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.007415 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006512 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.010638 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.007415 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006161 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006513 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021289 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.016268 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017272 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012687 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.008981 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010501 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005866 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005689 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.008719 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005989 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.010501 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | -0.005866 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005689 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.008719 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005989 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017273 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012686 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.016268 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021289 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.008981 |
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | -0.005760 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.006142 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005558 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006550 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006142 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.005558 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006550 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005832 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005832 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.023779 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013294 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.017914 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.020149 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.009458 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.025083 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.007442 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006573 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014687 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.024545 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.011270 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024545 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.017588 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.017914 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011270 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007442 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006573 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.017588 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.020149 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009458 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.023780 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.025083 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013294 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014688 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.012133 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005601 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006223 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.017386 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008774 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.007859 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022331 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007874 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.012134 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017488 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.005602 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.014412 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007280 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.022330 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.017489 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007874 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.017386 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.008774 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007859 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.014412 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006223 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.007280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.005452
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5548 %
Double Excitation Contribution : 3.4452 %
||T1||/||T2|| : 5.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.689512 |
| 3 2 | 1 1 | 3 | | 0.686790 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.039840 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.045790 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.041896 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.045446 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.045985 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.042065 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.039998 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.045604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037123
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4251413140 38.7800678480
2 1.4704289541 40.0124072244
3 1.7200351462 46.8045372166
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.390797337467717
@@ 4 2 -197.345509697303982
@@ 4 3 -197.095903505287367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5204 %
Double Excitation Contribution (+/-): 0.1539 % / 0.3257 %
||T1||/||T2|| : 14.4052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.201580 |
| 3 2 | 1 1 | 3 | | 0.201580 |
| 6 7 | 1 1 | 10 | | 0.675908 |
| 7 6 | 1 1 | 8 | | 0.675908 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004883 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004506 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003085 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.007410 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006296 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004390 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005532 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004013 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002789 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004883 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005532 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004013 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004390 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005319 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003658 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002781 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.004993 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004506 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.003086 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.007409 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006296 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002789 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002781 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.004993 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005319 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003658 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.002980 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.002980 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003156 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004019 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003156 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004261 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006662 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004080 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006662 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004261 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004080 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008326 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003029 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007541 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005076 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006403 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008808 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005823 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004306 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003927 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005035 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.002821 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004190 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002902 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003927 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005035 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.002821 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004190 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002902 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006403 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008808 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005823 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003029 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007541 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008326 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005077 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004306 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003462 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003150 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003463 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003150 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.002817 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002838 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.002817 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.010761 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010007 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005836 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.004964 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007777 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008729 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004133 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009995 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010856 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003197 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.002884 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005168 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010941 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005075 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010941 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006619 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004964 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007777 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005075 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003197 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.002884 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006619 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008729 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004133 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.010762 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010007 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009995 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010856 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005836 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005168 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004297 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003399 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.006005 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003185 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004397 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.008358 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004296 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006169 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004252 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.008358 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006169 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.006005 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003185 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004397 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.004252 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.002770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3674 %
Double Excitation Contribution (+/-): 0.1996 % / 0.4330 %
||T1||/||T2|| : 12.5331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.690662 |
| 7 6 | 1 1 | 8 | | 0.690664 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.005041 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.005264 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.009410 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.008047 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004205 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006141 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004205 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005041 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006141 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004205 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004205 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005554 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003775 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003775 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.005264 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.009409 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.008047 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003775 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005554 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003775 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.012704 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.005286 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.005263 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.003692 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.005285 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003692 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005184 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.008480 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004554 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.008480 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005184 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.004554 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010625 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.003825 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008207 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005619 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006627 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009839 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006013 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004468 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.004076 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005227 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004343 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.004076 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.005227 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.004343 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006627 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.009839 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.006013 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | -0.003825 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.008207 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.010626 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.005619 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.004468 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003483 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | 0.003483 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.012143 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.011425 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006454 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.005655 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.008671 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.009402 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.004540 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.011231 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.012137 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.003592 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003189 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005737 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.012499 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.005625 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012499 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008660 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.005655 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.008671 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005625 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003592 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003189 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008660 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.009402 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004540 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.012144 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.011426 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.011230 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.012137 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006454 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005737 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.005591 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.008573 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.003533 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.004128 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005635 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.010422 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.003331 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003588 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.005591 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.008047 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.005415 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.010421 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.008047 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003331 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003588 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.008573 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004128 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005635 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.005415 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.8045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5556 %
Double Excitation Contribution (+/-): 0.5151 % / 0.9293 %
||T1||/||T2|| : 8.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.676870 |
| 3 2 | 1 1 | 3 | | 0.676870 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.024392 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.024391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024037
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0774544921 29.3190281527
2 1.3108161628 35.6691222336
3 1.4225639888 38.7099352623
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.738484159362145
@@ 5 2 -197.505122488673834
@@ 5 3 -197.393374662647176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.3190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7808 %
Double Excitation Contribution : 2.2192 %
||T1||/||T2|| : 6.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.953116 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.054921 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.059815 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.032588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.197768
Printed all double excitations greater than 0.029794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1715 %
Double Excitation Contribution : 1.8285 %
||T1||/||T2|| : 7.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.698164 |
| 3 7 | 1 1 | 24 | | 0.698164 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.040525 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.040525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4697 %
Double Excitation Contribution : 2.5303 %
||T1||/||T2|| : 6.2066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.635025 |
| 3 7 | 1 1 | 24 | | 0.635025 |
| 5 1 | 1 2 | 7 | | -0.215437 |
| 5 1 | 2 2 | 8 | | -0.298067 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.038814 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038814 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041418 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.033864 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.033864 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.041418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197454
Printed all double excitations greater than 0.031814
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9359909982 25.4696106688
2 1.2059153803 32.8146267382
3 1.2653421850 34.4317123520
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.879947653249815
@@ 5 2 -197.610023271133656
@@ 5 3 -197.550596466481636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4704 %
Double Excitation Contribution (+/-): 0.1665 % / 0.3632 %
||T1||/||T2|| : 13.7042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.970543 |
| 5 1 | 2 2 | 8 | | -0.217246 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.014632 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.015143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5275 %
Double Excitation Contribution (+/-): 0.1739 % / 0.2986 %
||T1||/||T2|| : 14.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.683549 |
| 3 7 | 1 1 | 24 | | 0.683549 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.008274 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.003640 |
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.003640 |
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003134 |
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003134 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012014 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.012014 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.011231 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.011231 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.008274 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.006589 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.007510 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.009306 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.007195 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.006589 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.007510 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004529 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005111 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.009306 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.007195 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.004529 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.005111 |
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006492 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.005423 |
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.005056 |
| 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.004619 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006497 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.005423 |
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.006492 |
| 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.004619 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.005056 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (+) 429 | 0.002954 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.003938 |
| 5 5 1 5 | 6 4 1 1 | 6 18 | (+) 431 | 0.002954 |
| 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.003938 |
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.005483 |
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.005483 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003589 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003024 |
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.011013 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003986 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005676 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.004520 |
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.004902 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.004446 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.012855 |
| 3 6 7 6 | 1 2 1 1 | 24 22 | (-) 549 | -0.002899 |
| 5 7 1 7 | 1 1 1 1 | 1 23 | (+) 551 | -0.003264 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003589 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003024 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004091 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004902 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.012926 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.004446 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.003986 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.005676 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.004520 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.011013 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.012855 |
| 3 7 7 7 | 1 2 1 1 | 24 24 | (-) 599 | -0.002899 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005573 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.002980 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.010459 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.011173 |
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.004554 |
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.006260 |
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.003895 |
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.003895 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.005099 |
| 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003156 |
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.004609 |
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004609 |
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003152 |
| 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003152 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005573 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.002980 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.010459 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.011173 |
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.004554 |
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.003895 |
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.006260 |
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.003895 |
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.004609 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.005099 |
| 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003156 |
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | 0.004609 |
| 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003152 |
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003152 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006497 |
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.012926 |
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.004091 |
| 2 7 7 6 | 1 2 1 1 | 10 9 | (+) 1420 | 0.003264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199527
Printed all double excitations greater than 0.002750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4021 %
Double Excitation Contribution (+/-): 0.2065 % / 0.3914 %
||T1||/||T2|| : 12.8942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.698169 |
| 3 7 | 1 1 | 24 | | -0.698169 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015749 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015464
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0235653595 27.8526302627
2 1.3467573905 36.6471327904
3 1.4693792381 39.9838429990
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.792373291889561
@@ 6 2 -197.469181260944396
@@ 6 3 -197.346559413306579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1300 %
Double Excitation Contribution : 2.8700 %
||T1||/||T2|| : 5.8175
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 | 5 | | 0.966289 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.053855 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.057547 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.053579 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.054867 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9397 %
Double Excitation Contribution : 2.0603 %
||T1||/||T2|| : 6.8948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.972158 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.031034 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.036501 |
| 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | 0.033837 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041280 |
| 1 5 5 6 | 1 6 1 1 | 17 18 | 442 | -0.029959 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8530 %
Double Excitation Contribution : 2.1470 %
||T1||/||T2|| : 6.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.964503 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.032559 |
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.034732 |
| 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | 0.031583 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040984 |
| 1 5 5 6 | 2 6 1 1 | 18 18 | 443 | -0.029549 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.030555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.029305
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9623089175 26.1857576838
2 1.3342069740 36.3056185849
3 1.4189726023 38.6122086637
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.853629733899425
@@ 6 2 -197.481731677446959
@@ 6 3 -197.396966049170317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.2313 % / 0.5999 %
||T1||/||T2|| : 10.9224
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 | 5 | | 0.971169 |
| 5 2 | 2 1 | 6 | | -0.208290 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.026538 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019059 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.025731 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019470 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.026285 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.022236 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.020408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.2030 % / 0.4452 %
||T1||/||T2|| : 12.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.981429 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.016277 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017436 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.019897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3225 %
Double Excitation Contribution (+/-): 0.2331 % / 0.4444 %
||T1||/||T2|| : 12.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.966689 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 4 1 1 2 | 8 6 | (+) 578 | -0.017187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016462
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0235653595 27.8526302627
2 1.3467573905 36.6471327904
3 1.4693792381 39.9838429990
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.792373291889561
@@ 7 2 -197.469181260944396
@@ 7 3 -197.346559413306579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1300 %
Double Excitation Contribution : 2.8700 %
||T1||/||T2|| : 5.8175
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 | 6 | | 0.966289 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.053855 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.057547 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.053579 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.054867 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197109
Printed all double excitations greater than 0.033882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.6471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9397 %
Double Excitation Contribution : 2.0603 %
||T1||/||T2|| : 6.8948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.972158 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | 0.033837 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.031034 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.036501 |
| 5 5 1 7 | 5 4 1 1 | 5 17 | 405 | -0.029959 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041280 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.031086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8530 %
Double Excitation Contribution : 2.1470 %
||T1||/||T2|| : 6.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.964503 |
+-----------------------------------------------------------------------------+
| 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | 0.031583 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.032559 |
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.034732 |
| 5 5 1 7 | 6 4 1 1 | 6 17 | 406 | -0.029549 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040984 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.030555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197841
Printed all double excitations greater than 0.029305
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9623089175 26.1857576838
2 1.3342069740 36.3056185849
3 1.4189726023 38.6122086637
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.853629733899425
@@ 7 2 -197.481731677446959
@@ 7 3 -197.396966049170317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1687 %
Double Excitation Contribution (+/-): 0.2313 % / 0.5999 %
||T1||/||T2|| : 10.9224
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 | 6 | | 0.971169 |
| 5 3 | 2 1 | 7 | | -0.208290 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.026538 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019059 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.025731 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019470 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.026285 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.020408 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.022236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.2030 % / 0.4452 %
||T1||/||T2|| : 12.3801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.981429 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.016277 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017436 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.019897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3225 %
Double Excitation Contribution (+/-): 0.2331 % / 0.4444 %
||T1||/||T2|| : 12.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.966689 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 2 2 1 2 | 13 7 | (+) 811 | -0.017187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016462
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3050563951 35.5123909832
2 1.3108159934 35.6691176255
3 1.9098802927 51.9704864384
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.510882256321651
@@ 8 2 -197.505122658020724
@@ 8 3 -196.906058358788044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2522 %
Double Excitation Contribution : 1.7478 %
||T1||/||T2|| : 7.4976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.697626 |
| 3 6 | 1 1 | 8 | | -0.697617 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.018889 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.018889 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.012543 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.012543 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006929 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.007899 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.007899 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.005794 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.005794 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.006929 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.021412 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026419 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026419 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017828 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017828 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.025247 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.025247 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.021411 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016874 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.014232 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.008826 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009794 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.014231 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016874 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.009794 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008826 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013953 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013953 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.008312 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.008311 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.005429 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024343 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023111 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.008633 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.005429 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.023111 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024343 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.006200 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.014024 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.006200 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.016658 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.016658 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.014024 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.011957 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010397 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011958 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010398 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.008633 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007773 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007773 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.006298 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.006244 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.010150 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008884 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008884 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.010474 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007503 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.010474 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.005583 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007276 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.006824 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.006824 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007079 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006110 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007079 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.008130 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.007043 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008130 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006298 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.006244 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.010150 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.008884 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.008884 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.007503 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.010473 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.010473 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.005583 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.006824 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007276 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.006824 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006110 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007079 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007079 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.007043 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008130 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008130 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.014101 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.012030 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.011467 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.005429 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.013262 |
| 3 5 6 5 | 2 2 1 1 | 9 16 | 1171 | -0.006014 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.005448 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.007307 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.006200 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005429 |
| 8 6 1 6 | 1 1 2 1 | 2 21 | 1219 | 0.006014 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.005448 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.007307 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.006200 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011467 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.013262 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.012030 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.014101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.005288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1715 %
Double Excitation Contribution : 1.8285 %
||T1||/||T2|| : 7.3273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.698170 |
| 3 6 | 1 1 | 8 | | 0.698157 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027978 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5583 %
Double Excitation Contribution : 3.4417 %
||T1||/||T2|| : 5.2967
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 | 5 | | -0.693018 |
| 7 2 | 1 1 | 3 | | 0.693198 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.044331 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.040758 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.040748 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.044346 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.041701 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.041692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037104
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2653423966 34.4317181114
2 1.3059233191 35.5359811848
3 1.8865193685 51.3348033547
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.550596254824626
@@ 8 2 -197.510015332339179
@@ 8 3 -196.929419282980660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4021 %
Double Excitation Contribution (+/-): 0.2064 % / 0.3914 %
||T1||/||T2|| : 12.8943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.698169 |
| 3 6 | 1 1 | 8 | | 0.698169 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009072 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009072 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.005236 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005737 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005236 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005737 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003346 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.003785 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003785 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003346 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.009137 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009885 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012663 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012663 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008151 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008150 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008151 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008150 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.011986 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.011986 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.009137 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009884 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008134 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006706 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004690 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003976 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004660 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005533 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006706 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008134 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004660 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003976 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006728 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006728 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003957 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003767 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003957 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003767 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011545 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009393 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003384 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004035 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.009393 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005389 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011545 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008313 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.007092 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.007092 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011637 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008313 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005848 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004707 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004959 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004868 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005848 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004707 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004959 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004035 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003358 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003358 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.006009 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003402 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.012666 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011763 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005032 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004413 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006477 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004250 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005177 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006128 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003744 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003619 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003367 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003380 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003545 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003455 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005275 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004040 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006009 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003402 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.012666 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011763 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005032 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006477 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004250 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004413 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006128 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003744 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005177 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003367 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003619 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003545 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003380 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003455 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004040 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005533 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004690 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.007801 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.005389 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006033 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004868 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011637 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.005379 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004524 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003384 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.003609 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.003609 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005379 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004524 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006033 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.007801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3113 %
Double Excitation Contribution (+/-): 0.2392 % / 0.4495 %
||T1||/||T2|| : 12.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.701406 |
| 3 6 | 1 1 | 8 | | -0.701401 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009501 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009501 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005574 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006313 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005574 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006313 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003485 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.003973 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.003973 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003485 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010001 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.010775 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013289 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013290 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008920 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008973 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008920 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008973 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.012701 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012702 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010002 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.010776 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008590 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.007055 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004862 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004300 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005072 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005991 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007055 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008590 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005072 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004301 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007019 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007019 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004305 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.004184 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004305 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.004184 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013781 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.010089 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004022 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004560 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.010088 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006196 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013782 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009530 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005914 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005914 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.012825 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009530 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006110 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005159 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005136 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005106 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006110 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005158 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005136 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004560 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003696 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003696 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.006334 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003410 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.013361 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003854 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012364 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003345 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005110 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004336 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006747 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004336 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003796 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006277 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.003796 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003665 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003434 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003434 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.004872 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003854 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.007086 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005574 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.006334 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003409 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.013362 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012364 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003859 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003345 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005110 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006747 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004336 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004336 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.006276 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003795 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003795 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003664 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003434 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003434 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.003852 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005571 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005991 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004862 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008236 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.006195 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008205 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005107 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.012824 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.004621 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004512 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004022 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.003674 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.003674 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.004621 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004512 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008205 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.003320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 51.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6280 %
Double Excitation Contribution (+/-): 0.4804 % / 0.8915 %
||T1||/||T2|| : 8.4786
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 | 5 | | 0.697667 |
| 7 2 | 1 1 | 3 | | 0.697660 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009369 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.009368 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.007685 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.014177 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.007685 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.014176 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.004726 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.004726 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.005732 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005732 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.022333 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.022722 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013474 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013474 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019288 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.020881 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019290 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.020884 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.015941 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.015941 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.022335 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.022724 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007585 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007933 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.011940 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.010145 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012079 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007934 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007585 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.010145 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.011941 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006351 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006350 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008413 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.010349 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008413 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.010349 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011494 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.012243 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.006949 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.007553 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.012241 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.010080 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.011496 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.018362 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.021225 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.021227 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.017331 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.018364 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005566 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005252 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006047 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005326 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005566 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005253 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006047 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.007553 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.008495 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.008495 |
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.004968 |
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.006147 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.007428 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014973 |
| 8 4 3 2 | 1 1 1 1 | 11 5 | (-) 362 | -0.004716 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.006826 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.013062 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005704 |
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.004968 |
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.006147 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.007427 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.014974 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.013062 |
| 5 1 3 2 | 6 2 1 1 | 11 6 | (-) 742 | -0.004716 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.006817 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005705 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.007198 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | 0.008259 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.006037 |
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.005918 |
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | 0.006458 |
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.006645 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012078 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.005918 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.006037 |
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.007198 |
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.006646 |
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | 0.006458 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | 0.008260 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.010079 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005326 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.017331 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.006949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.004685
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.8159386514391258
Iter. 1: Coupled cluster CCSD energy : -198.8197571962722350
Iter. 2: Coupled cluster CCSD energy : -198.8236591183065798
Iter. 3: Coupled cluster CCSD energy : -198.8237046749759713
Iter. 4: Coupled cluster CCSD energy : -198.8237468471020009
Iter. 5: Coupled cluster CCSD energy : -198.8237438510718960
Iter. 6: Coupled cluster CCSD energy : -198.8237421848229474
Iter. 7: Coupled cluster CCSD energy : -198.8237418801713829
Iter. 8: Coupled cluster CCSD energy : -198.8237418340457623
Iter. 9: Coupled cluster CCSD energy : -198.8237418284402906
CCSD energy converged to within 0.10D-07 is -198.823741828440
Final 2-norm of the CC vector function: 2.48550815D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8159386514
Total CCSD energy: -198.8237418284
+--------------------------------------------+
! 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: 1541
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 1.3187934928 35.8861964272
2 1.3433823317 36.5552927676
3 1.4372884338 39.1106077938
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.504948335603672
@@ 1 2 -197.480359496784502
@@ 1 3 -197.386453394598419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9273 %
Double Excitation Contribution : 43.0727 %
||T1||/||T2|| : 1.1496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.726074 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.403481 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.164439 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.403481 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.164439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.150900
Printed all double excitations greater than 0.131260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4277 %
Double Excitation Contribution : 93.5723 %
||T1||/||T2|| : 0.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.178376 |
| 7 7 | 1 1 | 23 | | -0.178376 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.608501 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.258863 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.608501 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.258863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.050706
Printed all double excitations greater than 0.193466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2509 %
Double Excitation Contribution : 30.7491 %
||T1||/||T2|| : 1.5007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.814591 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.315428 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.139116 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.315428 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.139116 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.119649 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.119649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.166434
Printed all double excitations greater than 0.110904
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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 1.2856686035 34.9848223359
2 1.3822778757 37.6136943596
3 1.4226327734 38.7118069861
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.538073224964734
@@ 1 2 -197.441463952778577
@@ 1 3 -197.401109055060573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2267 %
Double Excitation Contribution (+/-): 0.1768 % / 0.5965 %
||T1||/||T2|| : 11.3274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.822334 |
| 6 6 | 1 1 | 21 | | 0.340340 |
| 7 7 | 1 1 | 23 | | 0.340340 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.018332 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3179 %
Double Excitation Contribution (+/-): 0.1535 % / 0.5285 %
||T1||/||T2|| : 12.0671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.217773 |
| 3 3 | 1 1 | 13 | | 0.217773 |
| 5 5 | 1 1 | 15 | | -0.504472 |
| 6 6 | 1 1 | 21 | | 0.547290 |
| 7 7 | 1 1 | 23 | | 0.547290 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.016559 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.016559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.1244 % / 0.3903 %
||T1||/||T2|| : 13.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.215039 |
| 3 3 | 1 1 | 13 | | -0.215039 |
| 6 6 | 1 1 | 21 | | 0.671617 |
| 7 7 | 1 1 | 23 | | -0.671617 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.014349
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6076556720 16.5351519580
2 1.2612681642 34.3208526081
3 1.7272108572 46.9997982473
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.216086156446238
@@ 2 2 -197.562473664229884
@@ 2 3 -197.096530971226457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6428 %
Double Excitation Contribution : 2.3572 %
||T1||/||T2|| : 6.4360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.969273 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.031493 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.043232 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.031133 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.031030 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.046752 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.040213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8896 %
Double Excitation Contribution : 4.1104 %
||T1||/||T2|| : 4.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.956466 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.048573 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.075563 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.055982 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.040882 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.053521 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.054866 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.042334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4923 %
Double Excitation Contribution : 2.5077 %
||T1||/||T2|| : 6.2351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.981162 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.033250 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.036487 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.052012 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.043637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031672
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.5364709495 14.5981171248
2 1.2309360532 33.4954738826
3 1.6973278792 46.1866410512
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.287270878924176
@@ 2 2 -197.592805775202009
@@ 2 3 -197.126413949241055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.1643 % / 0.5595 %
||T1||/||T2|| : 11.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.971846 |
| 5 6 | 2 1 | 14 | | -0.212146 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.025961 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.022111 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8181 %
Double Excitation Contribution (+/-): 0.2528 % / 0.9291 %
||T1||/||T2|| : 9.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.202191 |
| 5 6 | 2 1 | 14 | | 0.960170 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024737 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021953 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.029562 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022633 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024083 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.026806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2691 %
Double Excitation Contribution (+/-): 0.1536 % / 0.5772 %
||T1||/||T2|| : 11.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.966272 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.021631 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.019611 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 0.6076556720 16.5351519580
2 1.2612681642 34.3208526081
3 1.7272108572 46.9997982473
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.216086156446238
@@ 3 2 -197.562473664229884
@@ 3 3 -197.096530971226457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6428 %
Double Excitation Contribution : 2.3572 %
||T1||/||T2|| : 6.4360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.969273 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.031493 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.043232 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.031030 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.046752 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.040213 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.031133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8896 %
Double Excitation Contribution : 4.1104 %
||T1||/||T2|| : 4.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.956466 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.040882 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.053521 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.055982 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.075563 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.048573 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.042334 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.054866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4923 %
Double Excitation Contribution : 2.5077 %
||T1||/||T2|| : 6.2351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.981162 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.036487 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.033250 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.052012 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.043637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.5364709495 14.5981171248
2 1.2309360532 33.4954738826
3 1.6973278792 46.1866410512
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.287270878924176
@@ 3 2 -197.592805775202009
@@ 3 3 -197.126413949241055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.1643 % / 0.5595 %
||T1||/||T2|| : 11.7110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.971846 |
| 5 7 | 2 1 | 15 | | -0.212146 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.022111 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020247 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.025961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8181 %
Double Excitation Contribution (+/-): 0.2528 % / 0.9291 %
||T1||/||T2|| : 9.1439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.202191 |
| 5 7 | 2 1 | 15 | | 0.960170 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022633 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024083 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.029562 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021953 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024737 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.026806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198815
Printed all double excitations greater than 0.021743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2691 %
Double Excitation Contribution (+/-): 0.1536 % / 0.5772 %
||T1||/||T2|| : 11.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.966272 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.021631 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.019611 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 1.3433821105 36.5552867485
2 1.4679126934 39.9439362864
3 1.4840521377 40.3831129076
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.480359717981884
@@ 4 2 -197.355829135054279
@@ 4 3 -197.339689690703921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6104 %
Double Excitation Contribution : 96.3896 %
||T1||/||T2|| : 0.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.133686 |
| 7 6 | 1 1 | 8 | | -0.133686 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.912096 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.204953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.038002
Printed all double excitations greater than 0.196356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1014 %
Double Excitation Contribution : 1.8986 %
||T1||/||T2|| : 7.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.682644 |
| 7 6 | 1 1 | 8 | | 0.682644 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011468 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005763 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009948 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009948 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005620 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005620 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006379 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006379 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011468 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009948 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009948 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012437 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011725 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011725 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005763 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005620 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005620 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006379 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006379 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011725 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012437 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011725 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007591 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005820 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007591 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007397 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005820 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007591 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007591 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007397 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007397 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007397 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006348 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006936 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006348 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006936 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007726 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.022669 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018746 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.022669 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.005980 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006348 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014086 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013149 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011429 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006468 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006601 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.005980 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007726 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010655 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007726 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006348 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011429 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006468 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006601 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010655 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007726 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.022669 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014086 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018746 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022669 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013149 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007904 |
| 5 6 3 1 | 3 1 1 1 | 8 1 | 633 | 0.005612 |
| 5 6 3 1 | 6 1 1 1 | 11 1 | 636 | 0.005612 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006869 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007729 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007729 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006364 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005902 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005902 |
| 7 5 1 2 | 1 1 1 1 | 1 5 | 702 | -0.005612 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007904 |
| 7 5 1 2 | 1 5 1 1 | 1 9 | 778 | 0.005612 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006869 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007729 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005902 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006364 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007729 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005902 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007290 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007290 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007290 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007290 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.022520 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.011861 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016266 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.018951 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008053 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.022955 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007082 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005996 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013206 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023662 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009820 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023662 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013206 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016266 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009820 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007082 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005996 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013206 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018951 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008053 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.022520 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.022955 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.011861 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013206 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009589 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.005588 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008685 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007162 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.024647 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009590 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.014881 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.005588 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008685 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.024647 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.014881 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008685 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007162 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.005512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7836 %
Double Excitation Contribution : 5.2164 %
||T1||/||T2|| : 4.2627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.675359 |
| 7 6 | 1 1 | 8 | | 0.675359 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.168733 |
| 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.047848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194714
Printed all double excitations greater than 0.045679
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 1.3088492758 35.6156005163
2 1.4226333440 38.7118225126
3 1.4716878662 40.0466639643
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.514892552655937
@@ 4 2 -197.401108484474094
@@ 4 3 -197.352053962239182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.5042 %
Double Excitation Contribution (+/-): 0.2133 % / 89.2825 %
||T1||/||T2|| : 0.3426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.227225 |
| 7 6 | 1 1 | 8 | | -0.227225 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.885485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.064820
Printed all double excitations greater than 0.189204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4853 %
Double Excitation Contribution (+/-): 0.1244 % / 0.3903 %
||T1||/||T2|| : 13.9029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.215042 |
| 3 2 | 1 1 | 3 | | 0.215042 |
| 6 7 | 1 1 | 10 | | 0.671616 |
| 7 6 | 1 1 | 8 | | 0.671616 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005467 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003973 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005010 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.007705 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005386 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004946 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004530 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004296 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003198 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005467 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004530 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004296 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004946 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007416 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003950 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005726 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003973 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005010 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.007705 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005386 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003198 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005726 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007416 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003950 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003691 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003691 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003616 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004067 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003616 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003238 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004295 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003450 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004295 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003238 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003450 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.010970 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009443 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004617 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007047 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003130 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003116 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007129 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006161 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006362 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003830 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005724 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003506 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003411 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003130 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005409 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003793 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003116 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003830 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005724 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003506 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003411 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005409 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003793 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007047 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007129 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006161 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009443 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010970 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004617 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006362 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004883 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003307 |
| 1 6 7 1 | 3 1 1 1 | 17 1 | (-) 642 | -0.002921 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003773 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002931 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004883 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003307 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003773 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002931 |
| 7 1 1 6 | 1 5 1 1 | 1 18 | (-) 949 | 0.002921 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003536 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003162 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003536 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.010290 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010038 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005683 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003773 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007492 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007698 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003564 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008643 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010646 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003130 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003747 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011617 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004667 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011617 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006470 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003773 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007492 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004667 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003130 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006470 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007698 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003564 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.010290 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010038 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008643 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010646 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005683 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003747 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003469 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004607 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.002991 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003553 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009941 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003469 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005376 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009941 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005376 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004607 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.002991 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199485
Printed all double excitations greater than 0.002870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.0467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7291 %
Double Excitation Contribution (+/-): 0.1604 % / 1.1105 %
||T1||/||T2|| : 8.8139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.683274 |
| 7 6 | 1 1 | 8 | | 0.683274 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.074840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022547
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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 1.0759943029 29.2792943829
2 1.3096515061 35.6374303147
3 1.4239108607 38.7465855099
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.747747525576784
@@ 5 2 -197.514090322303133
@@ 5 3 -197.399830967789683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1826 %
Double Excitation Contribution : 2.8174 %
||T1||/||T2|| : 5.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.949676 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.070373 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.037202 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.066477 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.035109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7953 %
Double Excitation Contribution : 2.2047 %
||T1||/||T2|| : 6.6602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.696112 |
| 3 7 | 1 1 | 24 | | 0.696112 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045218 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8530 %
Double Excitation Contribution : 3.1470 %
||T1||/||T2|| : 5.5476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.632337 |
| 3 7 | 1 1 | 24 | | 0.632337 |
| 5 1 | 1 2 | 7 | | -0.210520 |
| 5 1 | 2 2 | 8 | | -0.300934 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.038568 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.038568 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.043056 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.043056 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.037466 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.037466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.035480
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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 0.9319181475 25.3587827643
2 1.2029288998 32.7333604709
3 1.2634138643 34.3792400787
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.891823680922300
@@ 5 2 -197.620812928598554
@@ 5 3 -197.560327964103351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3814 %
Double Excitation Contribution (+/-): 0.1443 % / 0.4743 %
||T1||/||T2|| : 12.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.968722 |
| 5 1 | 2 2 | 8 | | -0.223030 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4737 %
Double Excitation Contribution (+/-): 0.1556 % / 0.3706 %
||T1||/||T2|| : 13.7483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.682275 |
| 3 7 | 1 1 | 24 | | 0.682275 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.008602 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.003961 |
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.003961 |
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003085 |
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003085 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012854 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.012854 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.011227 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.011227 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.008602 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.005242 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.006746 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.009325 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.007250 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.005242 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.006746 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003565 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004899 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.009325 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.007250 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.003565 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.004899 |
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.005315 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.003890 |
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.004283 |
| 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.003728 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006243 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.003890 |
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.005315 |
| 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.003728 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.004283 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.003111 |
| 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.003111 |
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.004925 |
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.004925 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003923 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003693 |
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.010282 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003531 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005531 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.003386 |
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.004514 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.003098 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013637 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003923 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003693 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.003690 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004514 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.011728 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.003098 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.003531 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.005531 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.003386 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.010282 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013637 |
| 2 2 5 1 | 2 1 1 1 | 13 1 | (-) 613 | 0.003014 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005137 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.004136 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.010480 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010463 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.012392 |
| 2 1 5 2 | 2 2 1 1 | 13 6 | (-) 708 | -0.004593 |
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | -0.004668 |
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.005093 |
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.005815 |
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.004279 |
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.004279 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.007481 |
| 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003264 |
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.005246 |
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.005246 |
| 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.003102 |
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003765 |
| 5 5 2 6 | 1 3 1 1 | 5 15 | (-) 871 | 0.003437 |
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.004253 |
| 2 5 5 6 | 2 3 1 1 | 13 15 | (-) 879 | -0.004004 |
| 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003765 |
| 4 3 6 1 | 1 1 1 1 | 14 1 | (-) 975 | 0.003014 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005137 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.004136 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.010480 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.010463 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.012392 |
| 4 1 6 3 | 1 2 1 1 | 14 7 | (-) 1089 | -0.004593 |
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | -0.004668 |
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.005093 |
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.004279 |
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.005815 |
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.004279 |
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.005246 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.007481 |
| 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003264 |
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | 0.005246 |
| 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | 0.003102 |
| 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003765 |
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003765 |
| 5 5 3 7 | 1 3 1 1 | 6 16 | (-) 1252 | 0.003437 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | -0.004253 |
| 4 5 6 7 | 1 3 1 1 | 14 16 | (-) 1260 | -0.004004 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006243 |
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.011728 |
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.003690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.002902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3210 %
Double Excitation Contribution (+/-): 0.1711 % / 0.5079 %
||T1||/||T2|| : 12.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.697059 |
| 3 7 | 1 1 | 24 | | -0.697059 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.009425 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.004001 |
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | -0.004001 |
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003395 |
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | -0.003395 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.012457 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | -0.012457 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.012574 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | 0.012574 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.009425 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.007030 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.007284 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.008974 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.010677 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | -0.007030 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | -0.007284 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004572 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005361 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.008974 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | 0.010677 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | -0.004572 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | -0.005361 |
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006038 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | 0.007800 |
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.004318 |
| 5 3 1 3 | 5 1 2 1 | 11 13 | (+) 311 | -0.003312 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.003377 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.007800 |
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | 0.006038 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | -0.004318 |
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.006429 |
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | 0.006429 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.004446 |
| 5 6 1 6 | 2 2 1 1 | 2 22 | (+) 527 | -0.009774 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.003823 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.005920 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.004011 |
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | -0.004111 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015807 |
| 1 6 5 6 | 4 1 1 1 | 20 21 | (-) 520 | 0.003322 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015048 |
| 5 7 1 7 | 1 1 1 1 | 1 23 | (-) 551 | 0.003657 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | -0.004446 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004696 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.004111 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.004119 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015807 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | -0.003823 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | -0.005920 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | 0.004011 |
| 1 7 5 7 | 2 1 1 1 | 18 23 | (-) 568 | -0.003322 |
| 2 7 6 7 | 1 2 1 1 | 22 24 | (-) 597 | -0.003657 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015048 |
| 2 2 5 1 | 2 1 1 1 | 13 1 | (-) 613 | 0.003308 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005118 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.004620 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.012600 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010475 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.014935 |
| 2 1 5 2 | 2 2 1 1 | 13 6 | (-) 708 | -0.005426 |
| 1 1 6 2 | 1 1 1 1 | 14 5 | (-) 690 | -0.005382 |
| 1 1 6 2 | 2 1 1 1 | 15 5 | (-) 691 | -0.003328 |
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.005628 |
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.005564 |
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.004907 |
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.004595 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.008949 |
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | -0.005947 |
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004018 |
| 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.003413 |
| 6 5 1 6 | 2 3 2 1 | 4 15 | (-) 870 | 0.003896 |
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.004075 |
| 5 5 2 6 | 1 3 1 1 | 5 15 | (-) 871 | 0.003926 |
| 5 5 2 6 | 3 3 1 1 | 7 15 | (-) 873 | -0.003692 |
| 5 5 2 6 | 6 3 1 1 | 10 15 | (-) 876 | 0.004019 |
| 2 5 5 6 | 2 2 1 1 | 13 14 | (-) 860 | -0.004435 |
| 2 5 5 6 | 2 3 1 1 | 13 15 | (-) 879 | -0.004971 |
| 4 5 7 6 | 1 3 1 1 | 19 15 | (+) 885 | -0.005416 |
| 4 5 7 6 | 1 3 1 1 | 19 15 | (-) 885 | 0.004610 |
| 2 8 5 7 | 2 1 1 1 | 13 19 | (-) 955 | -0.003304 |
| 4 3 6 1 | 1 1 1 1 | 14 1 | (-) 975 | -0.003308 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | -0.005118 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | 0.004620 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | 0.012600 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | -0.010475 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014935 |
| 4 1 6 3 | 1 2 1 1 | 14 7 | (-) 1089 | 0.005426 |
| 1 1 7 3 | 1 1 1 1 | 15 6 | (-) 1071 | 0.005382 |
| 1 1 7 3 | 2 1 1 1 | 16 6 | (-) 1072 | 0.003328 |
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | 0.005628 |
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | 0.004595 |
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | -0.005564 |
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | 0.004907 |
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | 0.004018 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | -0.008949 |
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | -0.005947 |
| 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | -0.003413 |
| 7 5 1 7 | 2 3 2 1 | 4 16 | (-) 1250 | -0.003896 |
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | -0.004075 |
| 8 5 2 7 | 1 3 1 1 | 5 16 | (-) 1251 | -0.004019 |
| 5 5 3 7 | 1 3 1 1 | 6 16 | (-) 1252 | -0.003926 |
| 5 5 3 7 | 3 3 1 1 | 8 16 | (-) 1254 | -0.003692 |
| 3 5 5 7 | 2 3 1 1 | 13 16 | (-) 1259 | -0.004610 |
| 4 5 6 7 | 1 1 1 1 | 14 14 | (-) 1222 | 0.003304 |
| 4 5 6 7 | 1 2 1 1 | 14 15 | (-) 1241 | 0.004435 |
| 4 5 6 7 | 1 3 1 1 | 14 16 | (-) 1260 | 0.004971 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | -0.003377 |
| 3 2 6 3 | 1 1 1 1 | 8 5 | (+) 1374 | -0.003312 |
| 8 7 1 6 | 1 1 1 1 | 1 8 | (-) 1400 | 0.003495 |
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | -0.004119 |
| 6 7 3 6 | 1 1 1 1 | 5 8 | (-) 1404 | -0.003803 |
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | 0.004696 |
| 4 7 5 6 | 1 1 1 1 | 7 8 | (-) 1406 | 0.004021 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (+) 1409 | -0.009774 |
| 2 7 7 6 | 1 1 1 1 | 10 8 | (-) 1409 | -0.003719 |
| 8 6 1 7 | 1 1 1 1 | 1 10 | (-) 1422 | -0.003495 |
| 7 6 2 7 | 1 1 1 1 | 3 10 | (-) 1424 | 0.003803 |
| 4 6 5 7 | 1 1 1 1 | 7 10 | (-) 1428 | -0.004021 |
| 3 6 6 7 | 1 1 1 1 | 8 10 | (-) 1429 | 0.003719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.003296
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 1.0148430464 27.6152840490
2 1.3391115800 36.4390797038
3 1.4647239882 39.8571672052
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.808898782019952
@@ 6 2 -197.484630248426100
@@ 6 3 -197.359017840211351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3511 %
Double Excitation Contribution : 4.6489 %
||T1||/||T2|| : 4.5289
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 | 5 | | 0.955835 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.070827 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.100008 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063208 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.073338 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.048938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7579 %
Double Excitation Contribution : 3.2421 %
||T1||/||T2|| : 5.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.965725 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.038312 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.045279 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043321 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.054611 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.043071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9835 %
Double Excitation Contribution : 3.0165 %
||T1||/||T2|| : 5.6702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.958479 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.045277 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.043605 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044782 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034736
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.9571930265 26.0465472078
2 1.3269764760 36.1088667247
3 1.4147708879 38.4978741988
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.866548801917162
@@ 6 2 -197.496765352487898
@@ 6 3 -197.408970940573937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9404 %
Double Excitation Contribution (+/-): 0.1834 % / 0.8762 %
||T1||/||T2|| : 9.6630
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 | 5 | | 0.968681 |
| 5 2 | 2 1 | 6 | | -0.213302 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.039716 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.030614 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023776 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.034000 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.025330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1252 %
Double Excitation Contribution (+/-): 0.1809 % / 0.6939 %
||T1||/||T2|| : 10.6448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.979759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.025553 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.019228 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.019277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.2224 % / 0.6594 %
||T1||/||T2|| : 10.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.963669 |
| 5 2 | 2 1 | 6 | | 0.204018 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.027950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018780
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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 1.0148430464 27.6152840490
2 1.3391115800 36.4390797038
3 1.4647239882 39.8571672052
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.808898782019952
@@ 7 2 -197.484630248426100
@@ 7 3 -197.359017840211351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3511 %
Double Excitation Contribution : 4.6489 %
||T1||/||T2|| : 4.5289
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 | 6 | | 0.955835 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.070827 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.100008 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063208 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.073338 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.048938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7579 %
Double Excitation Contribution : 3.2421 %
||T1||/||T2|| : 5.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.965725 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.038312 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.045279 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.054611 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043321 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.043071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9835 %
Double Excitation Contribution : 3.0165 %
||T1||/||T2|| : 5.6702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.958479 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.045277 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.043605 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044782 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.034736
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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 0.9571930265 26.0465472078
2 1.3269764760 36.1088667247
3 1.4147708879 38.4978741988
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.866548801917162
@@ 7 2 -197.496765352487898
@@ 7 3 -197.408970940573937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9404 %
Double Excitation Contribution (+/-): 0.1834 % / 0.8762 %
||T1||/||T2|| : 9.6630
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 | 6 | | 0.968681 |
| 5 3 | 2 1 | 7 | | -0.213302 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.039716 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.030614 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023776 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.034000 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.025330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1252 %
Double Excitation Contribution (+/-): 0.1809 % / 0.6939 %
||T1||/||T2|| : 10.6448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.979759 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.025553 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.019228 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.019277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.2224 % / 0.6594 %
||T1||/||T2|| : 10.6025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.963669 |
| 5 3 | 2 1 | 7 | | 0.204018 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.027950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018780
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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 1.3031734713 35.4611540206
2 1.3096515061 35.6374303133
3 1.6042673646 43.6543356328
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.520568357109113
@@ 8 2 -197.514090322352416
@@ 8 3 -197.219474463870711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7047 %
Double Excitation Contribution : 2.2953 %
||T1||/||T2|| : 6.5243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.695049 |
| 3 6 | 1 1 | 8 | | -0.695049 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.035932 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.035932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197691
Printed all double excitations greater than 0.030301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7953 %
Double Excitation Contribution : 2.2047 %
||T1||/||T2|| : 6.6602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.696112 |
| 3 6 | 1 1 | 8 | | 0.696112 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029881 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8705 %
Double Excitation Contribution : 99.1295 %
||T1||/||T2|| : 0.0937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.038192 |
| 3 6 | 1 1 | 8 | | -0.038192 |
| 6 3 | 1 1 | 5 | | 0.052630 |
| 7 2 | 1 1 | 3 | | -0.052630 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.670660 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.670659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.018660
Printed all double excitations greater than 0.199128
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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 1.2634136260 34.3792335926
2 1.3030727610 35.4584135536
3 1.6102106940 43.8160618526
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.560328202460909
@@ 8 2 -197.520669067421522
@@ 8 3 -197.213531134470770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3210 %
Double Excitation Contribution (+/-): 0.1711 % / 0.5079 %
||T1||/||T2|| : 12.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.697059 |
| 3 6 | 1 1 | 8 | | 0.697059 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.009426 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009426 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004572 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005361 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004572 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005361 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003395 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004001 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004001 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003395 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.008973 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.010676 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012574 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012574 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007029 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007284 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007029 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007284 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.012456 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012456 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.008973 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.010676 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.007997 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.005841 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003312 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003376 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.005841 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.007997 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006429 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006429 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.012013 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007802 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.003808 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007802 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004118 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012013 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007700 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004870 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.004870 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.009775 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007700 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.005486 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004061 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.004545 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004458 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005486 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004061 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004545 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.003808 |
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.003308 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005119 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004620 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.012600 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014932 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005386 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003327 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010475 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005432 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005627 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004907 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005564 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004595 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005947 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008948 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004018 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003412 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003896 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.004075 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003692 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003926 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004019 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.004437 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004972 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | 0.005415 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | -0.004610 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003304 |
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.003308 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005119 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004620 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.012600 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010475 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.014932 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.005432 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.005386 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | -0.003327 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005627 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005564 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004595 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004907 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008948 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004018 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005947 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003412 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.004075 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003896 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003926 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004019 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003692 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004437 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004972 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003304 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | 0.004610 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003376 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003312 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011067 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004118 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007596 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004458 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.009775 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.006459 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003495 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004201 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003323 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.004446 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003495 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003323 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004446 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004020 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006459 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004201 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007596 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.003296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2218 %
Double Excitation Contribution (+/-): 0.2118 % / 0.5664 %
||T1||/||T2|| : 11.2916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.700154 |
| 3 6 | 1 1 | 8 | | -0.700154 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009478 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009478 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005052 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005868 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005052 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005868 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004010 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004010 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.009579 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.011701 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012979 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012979 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007718 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008104 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007718 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008104 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.012997 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.012997 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.009579 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.011701 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008532 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006176 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003579 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006176 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008532 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006883 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006883 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003535 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014889 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008187 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003701 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004458 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003535 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008187 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005106 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014889 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004057 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008742 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004057 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010943 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008742 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005655 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004468 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004399 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004638 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005655 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004468 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004399 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004458 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004992 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004685 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.013042 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.009481 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004356 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010709 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004092 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003893 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005879 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004875 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005733 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004875 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004246 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009953 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004246 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004020 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003884 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003669 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003884 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.008761 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009127 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003895 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011435 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.009598 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004191 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.003855 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004992 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004685 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.013042 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010709 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.009481 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004092 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004356 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003893 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005879 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005733 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004875 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004875 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009953 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004246 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004246 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004020 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003669 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003884 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003884 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009127 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.009598 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.003855 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.003895 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003579 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011723 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005106 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010670 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004638 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010943 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005377 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003535 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.003968 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003701 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004556 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004057 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004556 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004057 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005377 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.003968 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010670 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.003529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4780 %
Double Excitation Contribution (+/-): 0.2155 % / 96.3066 %
||T1||/||T2|| : 0.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.054101 |
| 3 6 | 1 1 | 8 | | 0.054101 |
| 6 3 | 1 1 | 5 | | 0.117951 |
| 7 2 | 1 1 | 3 | | 0.117952 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.661040 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.661041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.037299
Printed all double excitations greater than 0.196491
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 24
Number of t2 amplitudes : 1517
Total number of amplitudes in ccsd : 1541
Iter. 1: Coupled cluster RSTAR energy : -198.8237418284402906
Iter. 1: Coupled cluster CC3 energy : -198.8279069097608271
Iter. 2: Coupled cluster CC3 energy : -198.8278167673817336
Iter. 3: Coupled cluster CC3 energy : -198.8278924765438660
Iter. 4: Coupled cluster CC3 energy : -198.8278911700758442
Iter. 5: Coupled cluster CC3 energy : -198.8278898692729513
Iter. 6: Coupled cluster CC3 energy : -198.8278899292421329
Iter. 7: Coupled cluster CC3 energy : -198.8278899387606771
CC3 energy converged to within 0.10D-07 is -198.827889938761
Final 2-norm of the CC vector function: 1.14706930D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8237418284
Total CC3 energy: -198.8278899388
+--------------------------------------------+
! 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: 1541
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= 1.437288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2091887504 32.9036996705
2 1.2201373838 33.2016271407
3 1.4086036038 38.3300538633
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.618701188324252
@@ 1 2 -197.607752554916374
@@ 1 3 -197.419286334934128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6014 %
Double Excitation Contribution : 98.3986 %
||T1||/||T2|| : 0.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.088583 |
| 7 7 | 1 1 | 23 | | -0.088583 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634318 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.259749 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634318 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.259749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.025310
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1164 %
Double Excitation Contribution : 80.8836 %
||T1||/||T2|| : 0.4862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.415053 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568522 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.230751 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568522 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.230751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.087445
Printed all double excitations greater than 0.179871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2800 %
Double Excitation Contribution : 12.7200 %
||T1||/||T2|| : 2.6195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.911314 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.158848 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.072142 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.158848 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.072142 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.103490 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.089466 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.085874 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.085874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.186848
Printed all double excitations greater than 0.071330
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= 1.408604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.209957 32.924603
2 1.220775 33.218991
3 1.408675 38.331988
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.419215257623080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6092 %
Double Excitation Contribution : 98.3908 %
||T1||/||T2|| : 0.1279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.088802 |
| 7 7 | 1 1 | 23 | | -0.088802 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.634195 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.259844 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.634195 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.259844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.025371
Printed all double excitations greater than 0.198384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2255 %
Double Excitation Contribution : 80.7745 %
||T1||/||T2|| : 0.4879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.416271 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.568061 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.230653 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.568061 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.230653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.087694
Printed all double excitations greater than 0.179749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2464 %
Double Excitation Contribution : 12.7536 %
||T1||/||T2|| : 2.6155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.911149 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.159303 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.072342 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.159303 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.072342 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.103401 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.089408 |
| 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.085967 |
| 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | -0.085967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.186812
Printed all double excitations greater than 0.071424
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= 1.220775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214760 33.055302
2 1.224758 33.327361
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= 1.224758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214668 33.052807
2 1.224681 33.325260
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.603209143448282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6776 %
Double Excitation Contribution : 98.3224 %
||T1||/||T2|| : 0.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.090702 |
| 7 7 | 1 1 | 23 | | -0.090702 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.633388 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.260381 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.633388 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.260381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.025904
Printed all double excitations greater than 0.198315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9278 %
Double Excitation Contribution : 80.0722 %
||T1||/||T2|| : 0.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.423938 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.565106 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.229986 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.565106 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.229986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.089281
Printed all double excitations greater than 0.178966
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.214668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214908 33.059339
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.214908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214903 33.059189
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.612987071354070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6782 %
Double Excitation Contribution : 98.3218 %
||T1||/||T2|| : 0.1306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 21 | | 0.090719 |
| 7 7 | 1 1 | 23 | | -0.090719 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.633374 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.260391 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.633374 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.260391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.025909
Printed all double excitations greater than 0.198315
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3058
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= 1.422633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2868742583 35.0176298717
2 1.3825179090 37.6202259990
3 1.4226546034 38.7124010116
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.541015680490119
@@ 1 2 -197.445372029758914
@@ 1 3 -197.405235335346930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1568 %
Double Excitation Contribution (+/-): 0.1937 % / 0.6496 %
||T1||/||T2|| : 10.8439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.819292 |
| 6 6 | 1 1 | 21 | | 0.342037 |
| 7 7 | 1 1 | 23 | | 0.342037 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019396 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2511 %
Double Excitation Contribution (+/-): 0.1643 % / 0.5846 %
||T1||/||T2|| : 11.5120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.221222 |
| 3 3 | 1 1 | 13 | | 0.221222 |
| 5 5 | 1 1 | 15 | | -0.505794 |
| 6 6 | 1 1 | 21 | | 0.544459 |
| 7 7 | 1 1 | 23 | | 0.544459 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018448 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4429 %
Double Excitation Contribution (+/-): 0.1378 % / 0.4192 %
||T1||/||T2|| : 13.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.221176 |
| 3 3 | 1 1 | 13 | | -0.221176 |
| 6 6 | 1 1 | 21 | | 0.669462 |
| 7 7 | 1 1 | 23 | | -0.669462 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014927
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= 1.422655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.286874 35.017630
2 1.382518 37.620226
3 1.422655 38.712401
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.405235325969869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1568 %
Double Excitation Contribution (+/-): 0.1937 % / 0.6496 %
||T1||/||T2|| : 10.8439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.819292 |
| 6 6 | 1 1 | 21 | | 0.342037 |
| 7 7 | 1 1 | 23 | | 0.342037 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019396 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2511 %
Double Excitation Contribution (+/-): 0.1643 % / 0.5846 %
||T1||/||T2|| : 11.5120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.221222 |
| 3 3 | 1 1 | 13 | | 0.221222 |
| 5 5 | 1 1 | 15 | | -0.505794 |
| 6 6 | 1 1 | 21 | | 0.544459 |
| 7 7 | 1 1 | 23 | | 0.544459 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018448 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4429 %
Double Excitation Contribution (+/-): 0.1378 % / 0.4192 %
||T1||/||T2|| : 13.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.221176 |
| 3 3 | 1 1 | 13 | | -0.221176 |
| 6 6 | 1 1 | 21 | | 0.669462 |
| 7 7 | 1 1 | 23 | | -0.669462 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014927
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= 1.382518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.286870 35.017504
2 1.382520 37.620279
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.445370088658080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1573 %
Double Excitation Contribution (+/-): 0.1935 % / 0.6492 %
||T1||/||T2|| : 10.8473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.819291 |
| 6 6 | 1 1 | 21 | | 0.342050 |
| 7 7 | 1 1 | 23 | | 0.342050 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019391 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2515 %
Double Excitation Contribution (+/-): 0.1642 % / 0.5843 %
||T1||/||T2|| : 11.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.221197 |
| 3 3 | 1 1 | 13 | | 0.221197 |
| 5 5 | 1 1 | 15 | | -0.505848 |
| 6 6 | 1 1 | 21 | | 0.544448 |
| 7 7 | 1 1 | 23 | | 0.544448 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | 0.018432 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.018432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017303
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.286870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.286858 35.017188
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.541031920062551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.0172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1585 %
Double Excitation Contribution (+/-): 0.1932 % / 0.6483 %
||T1||/||T2|| : 10.8551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.819320 |
| 6 6 | 1 1 | 21 | | 0.342046 |
| 7 7 | 1 1 | 23 | | 0.342046 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.019374 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.021511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018347
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.727211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084523163 16.5568297515
2 1.2622887932 34.3486253346
3 1.7256950708 46.9585516010
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.219437622489721
@@ 2 2 -197.565601145599601
@@ 2 3 -197.102194867954267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4346 %
Double Excitation Contribution : 2.5654 %
||T1||/||T2|| : 6.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.967343 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032931 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044935 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032565 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032695 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.051081 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1314 %
Double Excitation Contribution : 4.8686 %
||T1||/||T2|| : 4.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.950526 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052741 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.084640 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063301 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044379 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062915 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.061240 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0717 %
Double Excitation Contribution : 2.9283 %
||T1||/||T2|| : 5.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.978752 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048766 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.039302 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.057076 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.045772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034225
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= 1.725695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608452 16.556820
2 1.262288 34.348597
3 1.725695 46.958557
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.102194672723698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4346 %
Double Excitation Contribution : 2.5654 %
||T1||/||T2|| : 6.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.967344 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032931 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044935 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032565 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032695 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.051081 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1314 %
Double Excitation Contribution : 4.8686 %
||T1||/||T2|| : 4.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.950527 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052741 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.084640 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.063301 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044379 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.062915 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.061240 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0717 %
Double Excitation Contribution : 2.9283 %
||T1||/||T2|| : 5.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.978752 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.048766 |
| 4 5 7 1 | 1 3 1 1 | 19 3 | 722 | -0.039302 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.057076 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.045772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034225
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= 1.262288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608423 16.556041
2 1.262179 34.345641
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= 1.262179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608423 16.556041
2 1.262179 34.345639
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.565710879822944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4524 %
Double Excitation Contribution : 2.5476 %
||T1||/||T2|| : 6.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.967545 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032792 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044813 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032418 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032529 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050756 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197436
Printed all double excitations greater than 0.031922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2093 %
Double Excitation Contribution : 4.7907 %
||T1||/||T2|| : 4.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.052342 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.083723 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.062525 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.044031 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.061896 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.060611 |
| 1 1 6 5 | 2 3 1 1 | 15 19 | 1022 | -0.047177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043775
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608422 16.556015
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.219467556377651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4730 %
Double Excitation Contribution : 2.5270 %
||T1||/||T2|| : 6.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.967769 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032632 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.044671 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.032256 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.032341 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.050370 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.042233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031793
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.697328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5374001281 14.6234013592
2 1.2321152354 33.5275610604
3 1.6958970100 46.1477051188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.290489810696755
@@ 2 2 -197.595774703397893
@@ 2 3 -197.131992928792442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
||T1||/||T2|| : 11.2184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.970472 |
| 5 6 | 2 1 | 14 | | -0.216732 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027387 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024452 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
||T1||/||T2|| : 8.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.210441 |
| 5 6 | 2 1 | 14 | | 0.956271 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027392 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024493 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024339 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033481 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024271 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.029553 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.030029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
||T1||/||T2|| : 10.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.965071 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.030852 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021469 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.021448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 1.695897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537399 14.623378
2 1.232113 33.527498
3 1.695897 46.147697
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.131993232102332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
||T1||/||T2|| : 11.2184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.970473 |
| 5 6 | 2 1 | 14 | | -0.216730 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027387 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024452 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
||T1||/||T2|| : 8.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.210437 |
| 5 6 | 2 1 | 14 | | 0.956272 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027392 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024493 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024339 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033481 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024271 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.029553 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.030029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
||T1||/||T2|| : 10.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | 0.965071 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.030852 |
| 1 7 6 3 | 3 1 1 1 | 16 15 | (-) 947 | -0.021469 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.021448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 1.232113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537367 14.622508
2 1.231979 33.523866
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= 1.231979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537367 14.622506
2 1.231979 33.523861
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.595910683621128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2175 %
Double Excitation Contribution (+/-): 0.1749 % / 0.6077 %
||T1||/||T2|| : 11.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.970632 |
| 5 6 | 2 1 | 14 | | -0.216159 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027255 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.024252 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6257 %
Double Excitation Contribution (+/-): 0.2890 % / 1.0853 %
||T1||/||T2|| : 8.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.209322 |
| 5 6 | 2 1 | 14 | | 0.956723 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.027133 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024206 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.024012 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.033079 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.024116 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.028981 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.029720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023446
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537365 14.622434
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.290525358696925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.1737 % / 0.6018 %
||T1||/||T2|| : 11.3120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 13 | | 0.970818 |
| 5 6 | 2 1 | 14 | | -0.215501 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027090 |
| 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.023995 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017612
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.727211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6084523163 16.5568297515
2 1.2622887932 34.3486253346
3 1.7256950708 46.9585516009
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.219437622489721
@@ 3 2 -197.565601145599601
@@ 3 3 -197.102194867954296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4346 %
Double Excitation Contribution : 2.5654 %
||T1||/||T2|| : 6.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.967343 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032931 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044935 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032695 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.051081 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042629 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1314 %
Double Excitation Contribution : 4.8686 %
||T1||/||T2|| : 4.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.950526 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044379 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062915 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063301 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.084640 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052741 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047665 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.061240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0717 %
Double Excitation Contribution : 2.9283 %
||T1||/||T2|| : 5.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.978752 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.039302 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048766 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.057076 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.045772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034225
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= 1.725695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608452 16.556820
2 1.262288 34.348597
3 1.725695 46.958557
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.102194672723726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4346 %
Double Excitation Contribution : 2.5654 %
||T1||/||T2|| : 6.1628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.967344 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032931 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044935 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032695 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.051081 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042629 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1314 %
Double Excitation Contribution : 4.8686 %
||T1||/||T2|| : 4.4204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.950527 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044379 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.062915 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.063301 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.084640 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052741 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047665 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.061240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195071
Printed all double excitations greater than 0.044130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0717 %
Double Excitation Contribution : 2.9283 %
||T1||/||T2|| : 5.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.978752 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 3 1 1 | 19 3 | 722 | -0.039302 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.048766 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.057076 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.045772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034225
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= 1.262288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608423 16.556041
2 1.262179 34.345641
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= 1.262179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608423 16.556041
2 1.262179 34.345639
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.565710879822944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4524 %
Double Excitation Contribution : 2.5476 %
||T1||/||T2|| : 6.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.967545 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032792 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044813 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032529 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050756 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042449 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197436
Printed all double excitations greater than 0.031922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2093 %
Double Excitation Contribution : 4.7907 %
||T1||/||T2|| : 4.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.951191 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.044031 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.061896 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.062525 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.083723 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.052342 |
| 7 1 1 5 | 2 5 1 1 | 2 21 | 1047 | -0.047177 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.060611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.043775
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.608422 16.556015
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.219467556377651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4730 %
Double Excitation Contribution : 2.5270 %
||T1||/||T2|| : 6.2107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.967769 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032632 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.044671 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.032341 |
| 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.050370 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.042233 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.032256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197457
Printed all double excitations greater than 0.031793
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.697328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5374001281 14.6234013592
2 1.2321152354 33.5275610604
3 1.6958970100 46.1477051188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.290489810696727
@@ 3 2 -197.595774703397893
@@ 3 3 -197.131992928792442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
||T1||/||T2|| : 11.2184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.970472 |
| 5 7 | 2 1 | 15 | | -0.216732 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024452 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021440 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
||T1||/||T2|| : 8.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.210441 |
| 5 7 | 2 1 | 15 | | 0.956271 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024271 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.029553 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033481 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024493 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027392 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024339 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.030029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
||T1||/||T2|| : 10.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.965071 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.030852 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021469 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.021448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 1.695897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537399 14.623378
2 1.232113 33.527498
3 1.695897 46.147697
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.131993232102360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2117 %
Double Excitation Contribution (+/-): 0.1759 % / 0.6124 %
||T1||/||T2|| : 11.2184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.970473 |
| 5 7 | 2 1 | 15 | | -0.216730 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024452 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021440 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.017757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6041 %
Double Excitation Contribution (+/-): 0.2930 % / 1.1029 %
||T1||/||T2|| : 8.4046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.210437 |
| 5 7 | 2 1 | 15 | | 0.956272 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024271 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.029553 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033481 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024493 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027392 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024339 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.030029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7025 %
||T1||/||T2|| : 10.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | 0.965071 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.030852 |
| 1 7 7 3 | 2 1 1 1 | 16 15 | (-) 947 | -0.021469 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.021448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 1.232113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537367 14.622508
2 1.231979 33.523866
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= 1.231979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537367 14.622506
2 1.231979 33.523861
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.595910683621128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2175 %
Double Excitation Contribution (+/-): 0.1749 % / 0.6077 %
||T1||/||T2|| : 11.2602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.970632 |
| 5 7 | 2 1 | 15 | | -0.216159 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.024252 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021348 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.017692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6257 %
Double Excitation Contribution (+/-): 0.2890 % / 1.0853 %
||T1||/||T2|| : 8.4715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.209322 |
| 5 7 | 2 1 | 15 | | 0.956723 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.024116 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.028981 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.033079 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024206 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.027133 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.024012 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.029720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023446
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.537367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537365 14.622434
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.290525358696925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.1737 % / 0.6018 %
||T1||/||T2|| : 11.3120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 14 | | 0.970818 |
| 5 7 | 2 1 | 15 | | -0.215501 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.023995 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021232 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017612
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.484052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2079146617 32.8690299537
2 1.4682853339 39.9540763510
3 1.4819941169 40.3271113111
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.619975277010809
@@ 4 2 -197.359604604846282
@@ 4 3 -197.345895821888405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8648 %
Double Excitation Contribution : 99.1352 %
||T1||/||T2|| : 0.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.065088 |
| 7 6 | 1 1 | 8 | | -0.065088 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.018599
Printed all double excitations greater than 0.199133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9511 %
Double Excitation Contribution : 2.0489 %
||T1||/||T2|| : 6.9143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.680394 |
| 7 6 | 1 1 | 8 | | 0.680394 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 |
| 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 |
| 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.005726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7024 %
Double Excitation Contribution : 3.2976 %
||T1||/||T2|| : 5.4153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.681013 |
| 7 6 | 1 1 | 8 | | 0.681013 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.094737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196675
Printed all double excitations greater than 0.036319
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= 1.481994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207971 32.870573
2 1.468285 39.954055
3 1.481994 40.327108
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.345895952516884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8652 %
Double Excitation Contribution : 99.1348 %
||T1||/||T2|| : 0.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.065104 |
| 7 6 | 1 1 | 8 | | -0.065104 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.018603
Printed all double excitations greater than 0.199133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9511 %
Double Excitation Contribution : 2.0489 %
||T1||/||T2|| : 6.9143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.680394 |
| 7 6 | 1 1 | 8 | | 0.680394 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 |
| 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 |
| 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.005726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7021 %
Double Excitation Contribution : 3.2979 %
||T1||/||T2|| : 5.4150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.681011 |
| 7 6 | 1 1 | 8 | | 0.681011 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.094755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036320
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= 1.468285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.208347 32.880808
2 1.468279 39.953916
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.359610488951375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8667 %
Double Excitation Contribution : 99.1333 %
||T1||/||T2|| : 0.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.065164 |
| 7 6 | 1 1 | 8 | | -0.065164 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.937399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.018620
Printed all double excitations greater than 0.199131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9511 %
Double Excitation Contribution : 2.0489 %
||T1||/||T2|| : 6.9143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.680394 |
| 7 6 | 1 1 | 8 | | 0.680394 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011622 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005864 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010068 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010068 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005822 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005822 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006451 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006451 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011622 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010068 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010068 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013350 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011868 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011868 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005864 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005822 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005822 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006451 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006451 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011868 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013350 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011868 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007839 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006387 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007839 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007480 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006387 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007839 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007839 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007480 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007480 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007480 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006466 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006684 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006466 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006684 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007864 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023174 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.019223 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023174 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | 531 | -0.006082 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006466 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014435 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013508 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.011241 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.006631 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006646 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | 579 | 0.006082 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007864 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011007 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007864 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006466 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.011241 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.006631 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006646 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011007 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007864 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023174 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014435 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.019223 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023174 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013508 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.008186 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007001 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007837 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007837 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006609 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005985 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005985 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.008186 |
| 1 5 7 2 | 1 2 1 1 | 15 6 | 735 | 0.005997 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007001 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007837 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005985 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006609 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007837 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005985 |
| 8 1 2 6 | 1 3 1 1 | 5 16 | 915 | -0.005997 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007485 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007485 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007485 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007485 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.024389 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012127 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.016824 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019672 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.008209 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023799 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.007225 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.005962 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013405 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.024601 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.009999 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.024601 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013405 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.016824 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.009999 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.007225 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.005962 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013405 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019672 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.008209 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.024389 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023799 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012127 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013405 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010273 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006301 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010407 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.007294 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.027904 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010273 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.015824 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010407 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.027904 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.015824 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010407 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.007294 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010407 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.005726
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.208347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.215064 33.063563
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.215064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214899 33.059097
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.214899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.214904 33.059206
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.612986428598873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9183 %
Double Excitation Contribution : 99.0817 %
||T1||/||T2|| : 0.0963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.067110 |
| 7 6 | 1 1 | 8 | | -0.067110 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.936261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.019166
Printed all double excitations greater than 0.199080
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.471688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1661160166 31.7316309623
2 1.4226583301 38.7125024210
3 1.4698980362 39.9979602113
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.661773922117646
@@ 4 2 -197.405231608620056
@@ 4 3 -197.357991902606216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7647 %
Double Excitation Contribution (+/-): 0.2116 % / 97.0237 %
||T1||/||T2|| : 0.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.116041 |
| 7 6 | 1 1 | 8 | | -0.116041 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.033255
Printed all double excitations greater than 0.197216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4425 %
Double Excitation Contribution (+/-): 0.1380 % / 0.4195 %
||T1||/||T2|| : 13.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.221233 |
| 3 2 | 1 1 | 3 | | 0.221233 |
| 6 7 | 1 1 | 10 | | 0.669441 |
| 7 6 | 1 1 | 8 | | 0.669441 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005546 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004212 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005282 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008853 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002995 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005700 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005000 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004651 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004346 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003247 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005546 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004651 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004346 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005000 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008008 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005788 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004212 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005282 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008853 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002995 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005700 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003247 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005788 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008008 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003816 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003816 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003671 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004137 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003671 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003447 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004640 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003523 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004640 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003447 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003523 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011233 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009675 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007142 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003169 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007573 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006287 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006557 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005679 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003567 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003431 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005573 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003851 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003169 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005679 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003567 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003431 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005573 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003851 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007142 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007573 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006287 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009675 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011233 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006557 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005058 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003369 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003818 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005058 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003369 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003818 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003641 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003244 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003641 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011180 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010828 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005779 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003884 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007709 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007981 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003622 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008992 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011010 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003800 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012056 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012056 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006530 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003884 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007709 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006530 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007981 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003622 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011180 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010828 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008992 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011010 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005779 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003800 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003772 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005456 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003046 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003966 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011154 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003772 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005706 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011154 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005706 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005456 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003046 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0501 %
Double Excitation Contribution (+/-): 0.1838 % / 0.7661 %
||T1||/||T2|| : 10.2115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.683012 |
| 7 6 | 1 1 | 8 | | 0.683012 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.043631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019492
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= 1.469898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.166169 31.733082
2 1.422658 38.712481
3 1.469897 39.997942
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 -197.357992562376950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7658 %
Double Excitation Contribution (+/-): 0.2116 % / 97.0225 %
||T1||/||T2|| : 0.1687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.116066 |
| 7 6 | 1 1 | 8 | | -0.116066 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.033262
Printed all double excitations greater than 0.197215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4425 %
Double Excitation Contribution (+/-): 0.1380 % / 0.4195 %
||T1||/||T2|| : 13.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.221233 |
| 3 2 | 1 1 | 3 | | 0.221233 |
| 6 7 | 1 1 | 10 | | 0.669441 |
| 7 6 | 1 1 | 8 | | 0.669441 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005546 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004212 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005282 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008853 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002995 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005700 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005000 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004651 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004346 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003247 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005546 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004651 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004346 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005000 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008008 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005788 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004212 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005282 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008853 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002995 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005700 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003247 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005788 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008008 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003816 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003816 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003671 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004137 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003671 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003447 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004640 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003523 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004640 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003447 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003523 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011233 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009675 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007142 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003169 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007573 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006287 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006557 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005679 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003567 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003431 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005573 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003851 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003169 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005679 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003567 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003431 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005573 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003851 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007142 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007573 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006287 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009675 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011233 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006557 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005058 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003369 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003818 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005058 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003369 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003818 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003641 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003244 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003641 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011180 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010828 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005779 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003884 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007709 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007981 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003622 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008992 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011010 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003800 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012056 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012056 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006530 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003884 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007709 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006530 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007981 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003622 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011180 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010828 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008992 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011010 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005779 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003800 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003772 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005456 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003046 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003966 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011154 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003772 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005706 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011154 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005706 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005456 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003046 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0500 %
Double Excitation Contribution (+/-): 0.1838 % / 0.7661 %
||T1||/||T2|| : 10.2112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | -0.683011 |
| 7 6 | 1 1 | 8 | | 0.683011 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.043638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019493
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= 1.422658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.167561 31.770953
2 1.422656 38.712444
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.405233749432540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7952 %
Double Excitation Contribution (+/-): 0.2116 % / 96.9932 %
||T1||/||T2|| : 0.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.116692 |
| 7 6 | 1 1 | 8 | | -0.116692 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.934672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.033438
Printed all double excitations greater than 0.197185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4430 %
Double Excitation Contribution (+/-): 0.1378 % / 0.4192 %
||T1||/||T2|| : 13.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.221200 |
| 3 2 | 1 1 | 3 | | 0.221200 |
| 6 7 | 1 1 | 10 | | 0.669454 |
| 7 6 | 1 1 | 8 | | 0.669454 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005545 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004208 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.005281 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.008842 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.002988 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.005694 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004999 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004650 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004345 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003246 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005545 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004650 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004345 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004999 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.008007 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003985 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005787 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004208 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.005281 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.008842 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.002988 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.005694 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003246 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005787 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.008007 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003985 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003023 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003815 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.003023 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003815 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003670 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004136 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003670 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003444 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004633 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003522 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004633 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003444 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003522 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011231 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009670 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.004648 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007140 |
| 2 5 3 5 | 1 2 1 1 | 5 16 | (-) 531 | 0.003161 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003168 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007566 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006282 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006558 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003674 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005678 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003565 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003430 |
| 7 5 6 5 | 2 6 1 1 | 9 20 | (-) 579 | 0.003161 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005570 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.003850 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003168 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003674 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005678 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003565 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003430 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005570 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.003850 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007140 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007566 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006282 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009670 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011231 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.004648 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006558 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.005056 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003368 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003817 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.005056 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003368 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003817 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003639 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003243 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003639 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.011174 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.010822 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005777 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003883 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007706 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007974 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.003621 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.008988 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011007 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.003186 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003797 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.012050 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.004743 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.012050 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006528 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003883 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007706 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.004743 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.003186 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006528 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007974 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.003621 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.011174 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.010822 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.008988 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011007 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005777 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003797 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003768 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005450 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003045 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003962 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.011140 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003768 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.005699 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.011140 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.005699 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005450 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003045 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002985
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.167561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.174591 31.962254
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.174410 31.957326
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.174415 31.957451
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.653475202584872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9568 %
Double Excitation Contribution (+/-): 0.2113 % / 96.8319 %
||T1||/||T2|| : 0.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 10 | | 0.120078 |
| 7 6 | 1 1 | 8 | | -0.120078 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.933076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.034390
Printed all double excitations greater than 0.197021
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1468
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= 1.423911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0753506736 29.2617803391
2 1.3098550649 35.6429694301
3 1.4240720477 38.7509716314
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.752539265185334
@@ 5 2 -197.518034873868999
@@ 5 3 -197.403817891105746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8642 %
Double Excitation Contribution : 3.1358 %
||T1||/||T2|| : 5.5579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.949168 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077775 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040298 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.071063 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4936 %
Double Excitation Contribution : 2.5064 %
||T1||/||T2|| : 6.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.694631 |
| 3 7 | 1 1 | 24 | | 0.694631 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047125 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1157 %
Double Excitation Contribution : 3.8843 %
||T1||/||T2|| : 4.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.630988 |
| 3 7 | 1 1 | 24 | | 0.630988 |
| 5 1 | 1 2 | 7 | | -0.211299 |
| 5 1 | 2 2 | 8 | | -0.293706 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.042125 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.042125 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045848 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045848 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.054048 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.054048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039417
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= 1.424072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.075351 29.261780
2 1.309855 35.642971
3 1.424072 38.750974
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.403817805026222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8642 %
Double Excitation Contribution : 3.1358 %
||T1||/||T2|| : 5.5579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.949168 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077775 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040298 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.071063 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196839
Printed all double excitations greater than 0.035416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4936 %
Double Excitation Contribution : 2.5064 %
||T1||/||T2|| : 6.2368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.694631 |
| 3 7 | 1 1 | 24 | | 0.694631 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047125 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1157 %
Double Excitation Contribution : 3.8843 %
||T1||/||T2|| : 4.9744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.630988 |
| 3 7 | 1 1 | 24 | | 0.630988 |
| 5 1 | 1 2 | 7 | | -0.211300 |
| 5 1 | 2 2 | 8 | | -0.293706 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | 0.042125 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.042125 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045848 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045848 |
| 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.054048 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.054048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039417
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= 1.309855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.075384 29.262678
2 1.309846 35.642731
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.518043637595525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8712 %
Double Excitation Contribution : 3.1288 %
||T1||/||T2|| : 5.5643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.949190 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077622 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040235 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070969 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.036040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5019 %
Double Excitation Contribution : 2.4981 %
||T1||/||T2|| : 6.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | -0.694669 |
| 3 7 | 1 1 | 24 | | 0.694669 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.047066 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.047066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.031611
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.075384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.075450 29.264480
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.752440045587917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8847 %
Double Excitation Contribution : 3.1153 %
||T1||/||T2|| : 5.5767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.949229 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.077312 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.040112 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070795 |
| 3 1 7 1 | 1 2 1 2 | 24 7 | 174 | 0.035988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035301
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2911
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= 1.263414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9319039081 25.3583952911
2 1.2032291070 32.7415295233
3 1.2632729087 34.3754044797
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.895986030623305
@@ 5 2 -197.624660831756614
@@ 5 3 -197.564617030097196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3366 %
Double Excitation Contribution (+/-): 0.1529 % / 0.5106 %
||T1||/||T2|| : 12.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.967741 |
| 5 1 | 2 2 | 8 | | -0.226239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3931 %
Double Excitation Contribution (+/-): 0.1716 % / 0.4353 %
||T1||/||T2|| : 12.7968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.681526 |
| 3 7 | 1 1 | 24 | | 0.681526 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016790 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1984 %
Double Excitation Contribution (+/-): 0.1934 % / 0.6082 %
||T1||/||T2|| : 11.1246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.696154 |
| 3 7 | 1 1 | 24 | | -0.696154 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.021538 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017906
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= 1.263273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931904 25.358395
2 1.203229 32.741528
3 1.263273 34.375402
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 -197.564617108580620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3366 %
Double Excitation Contribution (+/-): 0.1529 % / 0.5106 %
||T1||/||T2|| : 12.2364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.967741 |
| 5 1 | 2 2 | 8 | | -0.226239 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3931 %
Double Excitation Contribution (+/-): 0.1716 % / 0.4353 %
||T1||/||T2|| : 12.7968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.681526 |
| 3 7 | 1 1 | 24 | | 0.681526 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016790 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1984 %
Double Excitation Contribution (+/-): 0.1934 % / 0.6082 %
||T1||/||T2|| : 11.1246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.696154 |
| 3 7 | 1 1 | 24 | | -0.696154 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.021538 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.021538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017906
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= 1.203229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931920 25.358840
2 1.203222 32.741346
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.624667570143998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3370 %
Double Excitation Contribution (+/-): 0.1527 % / 0.5102 %
||T1||/||T2|| : 12.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.967750 |
| 5 1 | 2 2 | 8 | | -0.226211 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.016285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3937 %
Double Excitation Contribution (+/-): 0.1714 % / 0.4349 %
||T1||/||T2|| : 12.8034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 22 | | 0.681535 |
| 3 7 | 1 1 | 24 | | 0.681535 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | 0.016781 |
| 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | 0.016781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015573
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.931920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.931986 25.360640
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.895903528039497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3392 %
Double Excitation Contribution (+/-): 0.1523 % / 0.5085 %
||T1||/||T2|| : 12.2605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.967811 |
| 5 1 | 2 2 | 8 | | -0.225996 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016259
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.464724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0150328805 27.6204496969
2 1.3402115284 36.4690108230
3 1.4648335794 39.8601493332
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.812857058266445
@@ 6 2 -197.487678410321536
@@ 6 3 -197.363056359344398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4009 %
Double Excitation Contribution : 5.5991 %
||T1||/||T2|| : 4.1061
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 | 5 | | 0.950221 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075346 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.120380 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069805 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080503 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0719 %
Double Excitation Contribution : 3.9281 %
||T1||/||T2|| : 4.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.962585 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054927 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049531 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045926 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066958 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3453 %
Double Excitation Contribution : 3.6547 %
||T1||/||T2|| : 5.1344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.955466 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069811 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.046298 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.047316 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038235
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= 1.464834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015033 27.620450
2 1.340212 36.469012
3 1.464834 39.860150
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.363056323498256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4009 %
Double Excitation Contribution : 5.5991 %
||T1||/||T2|| : 4.1061
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 | 5 | | 0.950221 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075346 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.120380 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069805 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080503 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0719 %
Double Excitation Contribution : 3.9281 %
||T1||/||T2|| : 4.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.962585 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054927 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049531 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045926 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066958 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3453 %
Double Excitation Contribution : 3.6547 %
||T1||/||T2|| : 5.1344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.955466 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.069811 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.046298 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.047316 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038235
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.340212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015031 27.620387
2 1.340180 36.468153
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.487709924874338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4247 %
Double Excitation Contribution : 5.5753 %
||T1||/||T2|| : 4.1154
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 | 5 | | 0.950368 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075254 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.119882 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069662 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.080317 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194345
Printed all double excitations greater than 0.047224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0929 %
Double Excitation Contribution : 3.9071 %
||T1||/||T2|| : 4.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.962692 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.054377 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.049425 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045853 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.066605 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.044017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039533
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015029 27.620347
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.812860848299465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4820 %
Double Excitation Contribution : 5.5180 %
||T1||/||T2|| : 4.1379
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 | 5 | | 0.950724 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.075038 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.118694 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.069326 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.079854 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.053179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194404
Printed all double excitations greater than 0.046981
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.414771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9580258406 26.0692092310
2 1.3283357902 36.1458555476
3 1.4148755575 38.5007224047
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.869864098183172
@@ 6 2 -197.499554148536276
@@ 6 3 -197.413014381248956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7539 %
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
||T1||/||T2|| : 8.9023
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 | 5 | | 0.966764 |
| 5 2 | 2 1 | 6 | | -0.218040 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048865 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033932 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024827 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037361 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
||T1||/||T2|| : 9.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.978161 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028094 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027832 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8596 %
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
||T1||/||T2|| : 9.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.961707 |
| 5 2 | 2 1 | 6 | | 0.203946 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.047146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021358
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= 1.414876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958026 26.069212
2 1.328336 36.145858
3 1.414876 38.500725
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.413014301656688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7539 %
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
||T1||/||T2|| : 8.9023
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 | 5 | | 0.966764 |
| 5 2 | 2 1 | 6 | | -0.218040 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048865 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033932 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024827 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037361 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
||T1||/||T2|| : 9.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.978161 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028094 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027832 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8596 %
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
||T1||/||T2|| : 9.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 15 | | 0.961707 |
| 5 2 | 2 1 | 6 | | 0.203946 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.047146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021358
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= 1.328336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958015 26.068917
2 1.328309 36.145136
Converged root to diff. 0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.499580609056864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7574 %
Double Excitation Contribution (+/-): 0.1974 % / 1.0452 %
||T1||/||T2|| : 8.9149
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 | 5 | | 0.966800 |
| 5 2 | 2 1 | 6 | | -0.217953 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048709 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033884 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024808 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037296 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9666 %
Double Excitation Contribution (+/-): 0.2037 % / 0.8297 %
||T1||/||T2|| : 9.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 14 | | 0.978194 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.027920 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.027781 |
| 5 1 2 1 | 3 1 1 2 | 7 6 | (+) 577 | -0.021060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020332
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.958015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.957980 26.067971
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.869909603288619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.1965 % / 1.0324 %
||T1||/||T2|| : 8.9654
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 | 5 | | 0.966959 |
| 5 2 | 2 1 | 6 | | -0.217536 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.048025 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.033679 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024749 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.037052 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022171
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1368
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= 1.464724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0150328805 27.6204496969
2 1.3402115284 36.4690108230
3 1.4648335794 39.8601493332
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.812857058266445
@@ 7 2 -197.487678410321536
@@ 7 3 -197.363056359344398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4009 %
Double Excitation Contribution : 5.5991 %
||T1||/||T2|| : 4.1061
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 | 6 | | 0.950221 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075346 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.120380 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069805 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080503 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0719 %
Double Excitation Contribution : 3.9281 %
||T1||/||T2|| : 4.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.962585 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054927 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049531 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066958 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045926 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3453 %
Double Excitation Contribution : 3.6547 %
||T1||/||T2|| : 5.1344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.955466 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069811 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.046298 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.047316 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038235
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= 1.464834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015033 27.620450
2 1.340212 36.469012
3 1.464834 39.860150
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.363056323498256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4009 %
Double Excitation Contribution : 5.5991 %
||T1||/||T2|| : 4.1061
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 | 6 | | 0.950221 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075346 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.120380 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069805 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080503 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0719 %
Double Excitation Contribution : 3.9281 %
||T1||/||T2|| : 4.9455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.962585 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054927 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049531 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066958 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045926 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3453 %
Double Excitation Contribution : 3.6547 %
||T1||/||T2|| : 5.1344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.955466 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.069811 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.046298 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.047316 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.042710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196311
Printed all double excitations greater than 0.038235
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.340212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015031 27.620387
2 1.340180 36.468153
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.487709924874338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4247 %
Double Excitation Contribution : 5.5753 %
||T1||/||T2|| : 4.1154
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 | 6 | | 0.950368 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075254 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.119882 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069662 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.080317 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194345
Printed all double excitations greater than 0.047224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0929 %
Double Excitation Contribution : 3.9071 %
||T1||/||T2|| : 4.9592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.962692 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.054377 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.049425 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.066605 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045853 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.044017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196054
Printed all double excitations greater than 0.039533
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.015031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.015029 27.620347
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.812860848299465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4820 %
Double Excitation Contribution : 5.5180 %
||T1||/||T2|| : 4.1379
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 | 6 | | 0.950724 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.075038 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.118694 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.069326 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.079854 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.053179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194404
Printed all double excitations greater than 0.046981
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2717
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= 1.414771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9580258406 26.0692092310
2 1.3283357902 36.1458555476
3 1.4148755575 38.5007224047
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.869864098183143
@@ 7 2 -197.499554148536276
@@ 7 3 -197.413014381248956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7539 %
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
||T1||/||T2|| : 8.9023
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 | 6 | | 0.966764 |
| 5 3 | 2 1 | 7 | | -0.218040 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048865 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033932 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024827 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037361 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
||T1||/||T2|| : 9.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.978161 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028094 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027832 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8596 %
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
||T1||/||T2|| : 9.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.961707 |
| 5 3 | 2 1 | 7 | | 0.203946 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.047146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021358
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= 1.414876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958026 26.069212
2 1.328336 36.145858
3 1.414876 38.500725
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.413014301656688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7539 %
Double Excitation Contribution (+/-): 0.1977 % / 1.0484 %
||T1||/||T2|| : 8.9023
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 | 6 | | 0.966764 |
| 5 3 | 2 1 | 7 | | -0.218040 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048865 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033932 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024827 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037361 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.022326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9634 %
Double Excitation Contribution (+/-): 0.2042 % / 0.8323 %
||T1||/||T2|| : 9.7710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.978161 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028094 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027832 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8596 %
Double Excitation Contribution (+/-): 0.2572 % / 0.8832 %
||T1||/||T2|| : 9.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 16 | | 0.961707 |
| 5 3 | 2 1 | 7 | | 0.203946 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.047146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021358
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= 1.328336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.958015 26.068917
2 1.328309 36.145136
Converged root to diff. 0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.499580609056864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7574 %
Double Excitation Contribution (+/-): 0.1974 % / 1.0452 %
||T1||/||T2|| : 8.9149
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 | 6 | | 0.966800 |
| 5 3 | 2 1 | 7 | | -0.217953 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048709 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033884 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024808 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037296 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9666 %
Double Excitation Contribution (+/-): 0.2037 % / 0.8297 %
||T1||/||T2|| : 9.7859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 15 | | 0.978194 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.027920 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.027781 |
| 3 1 5 1 | 1 2 1 2 | 12 7 | (+) 810 | -0.021060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020332
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.958015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.957980 26.067971
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.869909603288619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.1965 % / 1.0324 %
||T1||/||T2|| : 8.9654
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 | 6 | | 0.966959 |
| 5 3 | 2 1 | 7 | | -0.217536 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.048025 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.033679 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024749 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.037052 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022171
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
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= 1.604267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3030035744 35.4565308909
2 1.3098724683 35.6434430003
3 1.4998009911 40.8116610075
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.524886364325511
@@ 8 2 -197.518017470484637
@@ 8 3 -197.328088947652930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0504 %
Double Excitation Contribution : 2.9496 %
||T1||/||T2|| : 5.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.692349 |
| 3 6 | 1 1 | 8 | | -0.692349 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.057374 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.057374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197028
Printed all double excitations greater than 0.034349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4795 %
Double Excitation Contribution : 2.5205 %
||T1||/||T2|| : 6.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.694566 |
| 3 6 | 1 1 | 8 | | 0.694566 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019708 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019708 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013063 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013063 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006927 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006927 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026963 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.027023 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.027023 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018143 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018143 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028516 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028516 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026963 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017655 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013433 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007159 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013433 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017655 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007159 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013931 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013931 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006546 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006546 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031263 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024657 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009293 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024657 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031263 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010480 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008697 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008697 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010480 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011439 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009129 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011439 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009129 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009293 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007112 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007112 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009371 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.023594 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009992 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007326 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009798 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007630 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011645 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009805 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009796 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008413 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010675 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012053 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006947 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007900 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008260 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007902 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007466 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007724 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009364 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021241 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008898 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021730 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007238 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007759 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006794 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009371 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.023594 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009798 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009992 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007326 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007630 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011645 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009796 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009805 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010675 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012053 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008413 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006947 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007900 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008260 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007466 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007724 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007902 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006794 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021241 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021730 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007759 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008898 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007238 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009364 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020385 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021520 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011775 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007095 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017013 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006710 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008925 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008146 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007095 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006710 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008925 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008146 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011775 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017013 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021520 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.006350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1216 %
Double Excitation Contribution : 98.8784 %
||T1||/||T2|| : 0.1065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.060913 |
| 3 6 | 1 1 | 8 | | -0.060913 |
| 6 3 | 1 1 | 5 | | 0.042309 |
| 7 2 | 1 1 | 3 | | -0.042309 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.671104 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.671104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.021181
Printed all double excitations greater than 0.198875
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= 1.499801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.303000 35.456441
2 1.309862 35.643157
3 1.501619 40.861118
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= 1.501619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.303001 35.456457
2 1.309863 35.643176
3 1.501587 40.860274
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.326302464856610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0688 %
Double Excitation Contribution : 2.9312 %
||T1||/||T2|| : 5.7546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.692422 |
| 3 6 | 1 1 | 8 | | -0.692422 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.056828 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.056828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4878 %
Double Excitation Contribution : 2.5122 %
||T1||/||T2|| : 6.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.694604 |
| 3 6 | 1 1 | 8 | | 0.694604 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019699 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019699 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013048 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013048 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006927 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006927 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026895 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.027002 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.027002 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018127 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018127 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028456 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028456 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026895 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017649 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013429 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007148 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013429 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017649 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007148 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013925 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013925 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006539 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006539 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031227 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024626 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009291 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024626 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031227 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010442 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008664 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008664 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010442 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011435 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009127 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011435 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009127 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009291 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007112 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007112 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009363 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.023374 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009939 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007309 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009742 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007630 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011642 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009803 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009794 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008412 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010655 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012050 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006944 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007898 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008258 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007900 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007453 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007723 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009361 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021156 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008878 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021628 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007222 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007753 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006790 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009363 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.023374 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009742 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009939 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007309 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007630 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011642 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009794 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009803 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010655 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012050 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008412 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006944 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007898 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008258 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007453 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007723 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007900 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006790 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021156 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021628 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007753 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008878 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007222 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009361 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020370 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021495 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011770 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007093 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.016989 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006699 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008918 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008144 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007093 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006699 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008918 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008144 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011770 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016989 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021495 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.006340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1111 %
Double Excitation Contribution : 98.8889 %
||T1||/||T2|| : 0.1060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.060411 |
| 3 6 | 1 1 | 8 | | -0.060411 |
| 6 3 | 1 1 | 5 | | 0.042408 |
| 7 2 | 1 1 | 3 | | -0.042408 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.671067 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.671067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.021082
Printed all double excitations greater than 0.198886
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= 1.309863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.303000 35.456437
2 1.309847 35.642737
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.518043431250391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1004 %
Double Excitation Contribution : 2.8996 %
||T1||/||T2|| : 5.7869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.692547 |
| 3 6 | 1 1 | 8 | | -0.692547 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.055896 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.055896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5020 %
Double Excitation Contribution : 2.4980 %
||T1||/||T2|| : 6.2475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.694669 |
| 3 6 | 1 1 | 8 | | 0.694669 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.019683 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.019683 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.013020 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.013020 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.006928 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.008230 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.008230 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.006700 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.006700 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.006928 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.026781 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026964 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026964 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018095 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018095 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.028358 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.028358 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.026781 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017638 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013421 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007130 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013421 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017638 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007130 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013912 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013912 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006525 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006525 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.031165 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.024571 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009285 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.024571 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.031165 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.010380 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.008607 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.008607 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.010380 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.011429 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.009123 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.011429 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.009123 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.009285 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007109 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007109 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.009352 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.022991 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009845 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.007282 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.009644 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007628 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011637 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009800 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009790 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008410 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010619 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.012046 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006941 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007892 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.008255 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007897 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007431 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007720 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009357 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.021025 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.008848 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.021464 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007194 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.007741 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006783 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.009352 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.022991 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.009644 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.009845 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.007282 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007628 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011637 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009790 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009800 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010619 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.012046 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008410 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006941 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007892 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.008255 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007431 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007720 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007897 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006783 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.021025 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.021464 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.007741 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.008848 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007194 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009357 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.020345 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021452 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.011761 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007090 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.016945 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006681 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.008905 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008141 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007090 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006681 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.008905 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008141 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.011761 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016945 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021452 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197486
Printed all double excitations greater than 0.006322
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.303000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.302998 35.456380
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.524891895599296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.4564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1004 %
Double Excitation Contribution : 2.8996 %
||T1||/||T2|| : 5.7869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.692547 |
| 3 6 | 1 1 | 8 | | -0.692547 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.055896 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.055896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034056
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
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= 1.610211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2632825783 34.3756676046
2 1.3031537564 35.4606175500
3 1.5062343965 40.9867228744
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.564607360432547
@@ 8 2 -197.524736182362261
@@ 8 3 -197.321655542224477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.1951 % / 0.6169 %
||T1||/||T2|| : 11.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.696086 |
| 3 6 | 1 1 | 8 | | 0.696086 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.022065 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.022065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0864 %
Double Excitation Contribution (+/-): 0.2494 % / 0.6641 %
||T1||/||T2|| : 10.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.699197 |
| 3 6 | 1 1 | 8 | | -0.699197 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009779 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009779 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005389 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006370 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005389 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006370 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004087 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004087 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010932 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.013075 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013609 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013609 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008217 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008612 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008217 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008612 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014345 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014345 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010932 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.013075 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008664 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006294 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003983 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006294 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008664 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007054 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007054 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015585 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008722 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003850 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004611 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008722 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005499 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015585 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004142 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009734 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004142 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011785 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009734 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005797 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004621 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004501 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004705 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005797 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004621 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004501 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004611 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005114 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004918 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014464 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014494 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005685 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003921 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011326 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005450 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003916 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005972 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004937 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005961 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004937 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004287 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010917 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004287 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004103 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003924 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004025 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003924 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010571 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010965 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003901 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004372 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013884 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011917 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004759 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003865 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004090 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005114 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004918 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014464 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011326 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014494 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005450 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005685 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003921 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003916 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005972 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005961 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004937 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004937 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010917 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004287 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004287 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004103 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004025 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003924 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003924 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010965 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011917 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004090 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004372 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003865 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003983 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012012 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005499 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011094 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004705 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011785 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005359 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004231 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003850 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004689 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004142 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004689 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004142 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005359 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004231 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011094 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.003823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2333 %
Double Excitation Contribution (+/-): 0.2106 % / 96.5561 %
||T1||/||T2|| : 0.1828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.085392 |
| 3 6 | 1 1 | 8 | | 0.085392 |
| 6 3 | 1 1 | 5 | | 0.091667 |
| 7 2 | 1 1 | 3 | | 0.091667 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663157 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.663157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.035963
Printed all double excitations greater than 0.196740
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= 1.506234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263281 34.375617
2 1.303147 35.460444
3 1.508032 41.035650
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= 1.508032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263282 34.375645
2 1.303149 35.460483
3 1.508002 41.034831
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.319887616672673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1912 %
Double Excitation Contribution (+/-): 0.1945 % / 0.6143 %
||T1||/||T2|| : 11.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.696106 |
| 3 6 | 1 1 | 8 | | 0.696106 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021899 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0901 %
Double Excitation Contribution (+/-): 0.2485 % / 0.6614 %
||T1||/||T2|| : 10.4356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.699219 |
| 3 6 | 1 1 | 8 | | -0.699219 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009775 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009775 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005385 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006361 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005385 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006361 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004086 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004086 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010897 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.013042 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013598 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013598 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008210 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008605 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008210 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008605 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014315 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014315 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010897 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.013042 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008660 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006291 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003975 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006291 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008660 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007051 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007051 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015567 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008708 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003848 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004609 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008708 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005493 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015567 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004141 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009712 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004141 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011762 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009712 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005795 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004618 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004500 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004704 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005795 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004618 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004500 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004609 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005113 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004914 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014429 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014335 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005650 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003910 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011315 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005414 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003915 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005971 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004936 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005958 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004936 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004287 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010896 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004287 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004103 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003925 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004017 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003925 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010519 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010917 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003890 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004362 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013818 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011854 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004747 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003856 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004085 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005113 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004914 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014429 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011315 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014335 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005414 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005650 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003910 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003915 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005971 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005958 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004936 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004936 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010896 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004287 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004287 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004103 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004017 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003925 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003925 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010917 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011854 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004085 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004362 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003856 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003975 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012002 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005493 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011080 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004704 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011762 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005356 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004221 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003848 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004686 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004141 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004686 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004141 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005356 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004221 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011080 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199088
Printed all double excitations greater than 0.003816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2252 %
Double Excitation Contribution (+/-): 0.2105 % / 96.5643 %
||T1||/||T2|| : 0.1826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.084777 |
| 3 6 | 1 1 | 8 | | 0.084777 |
| 6 3 | 1 1 | 5 | | 0.092010 |
| 7 2 | 1 1 | 3 | | 0.092010 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.663114 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.663114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.035918
Printed all double excitations greater than 0.196748
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= 1.303149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263273 34.375417
2 1.303140 35.460232
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.524750357997590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1972 %
Double Excitation Contribution (+/-): 0.1936 % / 0.6092 %
||T1||/||T2|| : 11.1159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.696148 |
| 3 6 | 1 1 | 8 | | 0.696148 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021610 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0968 %
Double Excitation Contribution (+/-): 0.2468 % / 0.6564 %
||T1||/||T2|| : 10.4745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.699261 |
| 3 6 | 1 1 | 8 | | -0.699261 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.009767 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.009767 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005376 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.006345 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.005376 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.006345 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.004086 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004086 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.010836 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.012982 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013576 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013576 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008194 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008590 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008194 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008590 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.014260 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.014260 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.010836 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.012982 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008653 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006285 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003958 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006285 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008653 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007044 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007044 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.015534 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008681 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003845 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004606 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008681 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005481 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.015534 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004139 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009672 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004139 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011723 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009672 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005791 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004613 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004498 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004703 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.005791 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004613 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004498 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004606 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005112 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004906 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.014371 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.014034 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.005582 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | (-) 367 | -0.003891 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011294 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.005345 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003915 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005968 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004935 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005949 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004935 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004286 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010856 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | 0.004286 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.004102 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003925 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004003 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003925 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010430 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.010842 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.003873 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004348 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.013702 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.011749 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004728 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003838 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | (-) 593 | -0.004076 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005112 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004906 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.014371 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011294 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.014034 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.005345 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.005582 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | (-) 746 | 0.003891 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003915 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005968 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005949 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004935 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004935 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010856 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004286 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004286 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.004102 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004003 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003925 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003925 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.010842 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.011749 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | (-) 972 | 0.004076 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004348 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003838 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003958 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.011982 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005481 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011055 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.004703 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011723 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005351 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004202 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003845 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004679 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004139 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004679 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | 0.004139 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005351 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004202 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011055 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.003802
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.263273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.263272 34.375380
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.564617913324582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1978 %
Double Excitation Contribution (+/-): 0.1934 % / 0.6088 %
||T1||/||T2|| : 11.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 10 | | 0.696153 |
| 3 6 | 1 1 | 8 | | 0.696153 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.021599 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.021599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.017913
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.4605857228
Total MP2 energy: -198.8147794478
Total CC2 energy: -198.8159386514
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3989766 | 38.06809 | 307039.880 | 96.45 |
| ^1Ag | 2 | 1.4809761 | 40.29941 | 325036.673 | 98.36 |
| ^1Ag | 3 | 1.5988424 | 43.50671 | 350905.336 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2921982 | 35.16250 | 283604.715 | 99.39 |
| ^3Ag | 2 | 1.3887822 | 37.79069 | 304802.457 | 99.42 |
| ^3Ag | 3 | 1.4251411 | 38.78006 | 312782.316 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6082017 | 16.55001 | 133484.835 | 98.07 |
| ^1B3u | 2 | 1.2660000 | 34.44961 | 277854.884 | 97.05 |
| ^1B3u | 3 | 1.7330245 | 47.15800 | 380354.910 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5384668 | 14.65243 | 118179.810 | 99.37 |
| ^3B3u | 2 | 1.2363976 | 33.64409 | 271357.909 | 99.04 |
| ^3B3u | 3 | 1.7038159 | 46.36319 | 373944.370 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6082017 | 16.55001 | 133484.835 | 98.07 |
| ^1B2u | 2 | 1.2660000 | 34.44961 | 277854.884 | 97.05 |
| ^1B2u | 3 | 1.7330245 | 47.15800 | 380354.910 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5384668 | 14.65243 | 118179.810 | 99.37 |
| ^3B2u | 2 | 1.2363976 | 33.64409 | 271357.909 | 99.04 |
| ^3B2u | 3 | 1.7038159 | 46.36319 | 373944.370 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4696216 | 39.99044 | 322544.664 | 98.37 |
| ^1B1g | 2 | 1.4809761 | 40.29941 | 325036.686 | 98.14 |
| ^1B1g | 3 | 1.7433142 | 47.43799 | 382613.237 | 96.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4251413 | 38.78007 | 312782.362 | 99.52 |
| ^3B1g | 2 | 1.4704290 | 40.01241 | 322721.850 | 99.37 |
| ^3B1g | 3 | 1.7200351 | 46.80454 | 377504.076 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0774545 | 29.31903 | 236473.925 | 97.78 |
| ^1B1u | 2 | 1.3108162 | 35.66912 | 287690.891 | 98.17 |
| ^1B1u | 3 | 1.4225640 | 38.70994 | 312216.704 | 97.47 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9359910 | 25.46961 | 205426.277 | 99.47 |
| ^3B1u | 2 | 1.2059154 | 32.81463 | 264667.831 | 99.53 |
| ^3B1u | 3 | 1.2653422 | 34.43171 | 277710.507 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0235654 | 27.85263 | 224646.628 | 97.13 |
| ^1B2g | 2 | 1.3467574 | 36.64713 | 295579.079 | 97.94 |
| ^1B2g | 3 | 1.4693792 | 39.98384 | 322491.464 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9623089 | 26.18576 | 211202.393 | 99.17 |
| ^3B2g | 2 | 1.3342070 | 36.30562 | 292824.581 | 99.35 |
| ^3B2g | 3 | 1.4189726 | 38.61221 | 311428.486 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0235654 | 27.85263 | 224646.628 | 97.13 |
| ^1B3g | 2 | 1.3467574 | 36.64713 | 295579.079 | 97.94 |
| ^1B3g | 3 | 1.4693792 | 39.98384 | 322491.464 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9623089 | 26.18576 | 211202.393 | 99.17 |
| ^3B3g | 2 | 1.3342070 | 36.30562 | 292824.581 | 99.35 |
| ^3B3g | 3 | 1.4189726 | 38.61221 | 311428.486 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3050564 | 35.51239 | 286426.769 | 98.25 |
| ^1Au | 2 | 1.3108160 | 35.66912 | 287690.854 | 98.17 |
| ^1Au | 3 | 1.9098803 | 51.97049 | 419170.269 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2653424 | 34.43172 | 277710.553 | 99.40 |
| ^3Au | 2 | 1.3059233 | 35.53598 | 286617.036 | 99.31 |
| ^3Au | 3 | 1.8865194 | 51.33480 | 414043.139 | 98.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.4169620078
2 ^1Ag -197.3349625843
3 ^1Ag -197.2170962829
1 ^3Ag -197.5237404802
2 ^3Ag -197.4271564605
3 ^3Ag -197.3907975463
1 ^1B3u -198.2077369861
2 ^1B3u -197.5499386346
3 ^1B3u -197.0829141508
1 ^3B3u -198.2774718103
2 ^3B3u -197.5795410337
3 ^3B3u -197.1121227219
1 ^1B2u -198.2077369861
2 ^1B2u -197.5499386346
3 ^1B2u -197.0829141508
1 ^3B2u -198.2774718103
2 ^3B2u -197.5795410337
3 ^3B2u -197.1121227219
1 ^1B1g -197.3463170151
2 ^1B1g -197.3349625252
3 ^1B1g -197.0726244575
1 ^3B1g -197.3907973375
2 ^3B1g -197.3455096973
3 ^3B1g -197.0959035053
1 ^1B1u -197.7384841594
2 ^1B1u -197.5051224887
3 ^1B1u -197.3933746626
1 ^3B1u -197.8799476532
2 ^3B1u -197.6100232711
3 ^3B1u -197.5505964665
1 ^1B2g -197.7923732919
2 ^1B2g -197.4691812609
3 ^1B2g -197.3465594133
1 ^3B2g -197.8536297339
2 ^3B2g -197.4817316774
3 ^3B2g -197.3969660492
1 ^1B3g -197.7923732919
2 ^1B3g -197.4691812609
3 ^1B3g -197.3465594133
1 ^3B3g -197.8536297339
2 ^3B3g -197.4817316774
3 ^3B3g -197.3969660492
1 ^1Au -197.5108822563
2 ^1Au -197.5051226580
3 ^1Au -196.9060583588
1 ^3Au -197.5505962548
2 ^3Au -197.5100153323
3 ^3Au -196.9294192830
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8159386514
Total CCSD energy: -198.8237418284
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3187935 | 35.88620 | 289441.713 | 56.93 |
| ^1Ag | 2 | 1.3433823 | 36.55529 | 294838.339 | 6.43 |
| ^1Ag | 3 | 1.4372884 | 39.11061 | 315448.346 | 69.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2856686 | 34.98482 | 282171.640 | 99.23 |
| ^3Ag | 2 | 1.3822779 | 37.61369 | 303374.924 | 99.32 |
| ^3Ag | 3 | 1.4226328 | 38.71181 | 312231.801 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6076557 | 16.53515 | 133365.003 | 97.64 |
| ^1B3u | 2 | 1.2612682 | 34.32085 | 276816.363 | 95.89 |
| ^1B3u | 3 | 1.7272109 | 46.99980 | 379078.963 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5364709 | 14.59812 | 117741.763 | 99.28 |
| ^3B3u | 2 | 1.2309361 | 33.49547 | 270159.234 | 98.82 |
| ^3B3u | 3 | 1.6973279 | 46.18664 | 372520.407 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6076557 | 16.53515 | 133365.003 | 97.64 |
| ^1B2u | 2 | 1.2612682 | 34.32085 | 276816.363 | 95.89 |
| ^1B2u | 3 | 1.7272109 | 46.99980 | 379078.963 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5364709 | 14.59812 | 117741.763 | 99.28 |
| ^3B2u | 2 | 1.2309361 | 33.49547 | 270159.234 | 98.82 |
| ^3B2u | 3 | 1.6973279 | 46.18664 | 372520.407 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3433821 | 36.55529 | 294838.291 | 3.61 |
| ^1B1g | 2 | 1.4679127 | 39.94394 | 322169.594 | 98.10 |
| ^1B1g | 3 | 1.4840521 | 40.38311 | 325711.793 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3088493 | 35.61560 | 287259.210 | 10.50 |
| ^3B1g | 2 | 1.4226333 | 38.71182 | 312231.926 | 99.49 |
| ^3B1g | 3 | 1.4716879 | 40.04666 | 322998.149 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0759943 | 29.27929 | 236153.451 | 97.18 |
| ^1B1u | 2 | 1.3096515 | 35.63743 | 287435.279 | 97.80 |
| ^1B1u | 3 | 1.4239109 | 38.74659 | 312512.308 | 96.85 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9319181 | 25.35878 | 204532.390 | 99.38 |
| ^3B1u | 2 | 1.2029289 | 32.73336 | 264012.374 | 99.47 |
| ^3B1u | 3 | 1.2634139 | 34.37924 | 277287.290 | 99.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0148430 | 27.61528 | 222732.301 | 95.35 |
| ^1B2g | 2 | 1.3391116 | 36.43908 | 293901.018 | 96.76 |
| ^1B2g | 3 | 1.4647240 | 39.85717 | 321469.754 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9571930 | 26.04655 | 210079.585 | 98.94 |
| ^3B2g | 2 | 1.3269765 | 36.10887 | 291237.670 | 99.13 |
| ^3B2g | 3 | 1.4147709 | 38.49787 | 310506.316 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0148430 | 27.61528 | 222732.301 | 95.35 |
| ^1B3g | 2 | 1.3391116 | 36.43908 | 293901.018 | 96.76 |
| ^1B3g | 3 | 1.4647240 | 39.85717 | 321469.754 | 96.98 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9571930 | 26.04655 | 210079.585 | 98.94 |
| ^3B3g | 2 | 1.3269765 | 36.10887 | 291237.670 | 99.13 |
| ^3B3g | 3 | 1.4147709 | 38.49787 | 310506.316 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3031735 | 35.46115 | 286013.515 | 97.70 |
| ^1Au | 2 | 1.3096515 | 35.63743 | 287435.279 | 97.80 |
| ^1Au | 3 | 1.6042674 | 43.65434 | 352095.985 | 0.87 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2634136 | 34.37923 | 277287.237 | 99.32 |
| ^3Au | 2 | 1.3030728 | 35.45841 | 285991.411 | 99.22 |
| ^3Au | 3 | 1.6102107 | 43.81606 | 353400.395 | 3.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.5049483356
2 ^1Ag -197.4803594968
3 ^1Ag -197.3864533946
1 ^3Ag -197.5380732250
2 ^3Ag -197.4414639528
3 ^3Ag -197.4011090551
1 ^1B3u -198.2160861564
2 ^1B3u -197.5624736642
3 ^1B3u -197.0965309712
1 ^3B3u -198.2872708789
2 ^3B3u -197.5928057752
3 ^3B3u -197.1264139492
1 ^1B2u -198.2160861564
2 ^1B2u -197.5624736642
3 ^1B2u -197.0965309712
1 ^3B2u -198.2872708789
2 ^3B2u -197.5928057752
3 ^3B2u -197.1264139492
1 ^1B1g -197.4803597180
2 ^1B1g -197.3558291351
3 ^1B1g -197.3396896907
1 ^3B1g -197.5148925527
2 ^3B1g -197.4011084845
3 ^3B1g -197.3520539622
1 ^1B1u -197.7477475256
2 ^1B1u -197.5140903223
3 ^1B1u -197.3998309678
1 ^3B1u -197.8918236809
2 ^3B1u -197.6208129286
3 ^3B1u -197.5603279641
1 ^1B2g -197.8088987820
2 ^1B2g -197.4846302484
3 ^1B2g -197.3590178402
1 ^3B2g -197.8665488019
2 ^3B2g -197.4967653525
3 ^3B2g -197.4089709406
1 ^1B3g -197.8088987820
2 ^1B3g -197.4846302484
3 ^1B3g -197.3590178402
1 ^3B3g -197.8665488019
2 ^3B3g -197.4967653525
3 ^3B3g -197.4089709406
1 ^1Au -197.5205683571
2 ^1Au -197.5140903224
3 ^1Au -197.2194744639
1 ^3Au -197.5603282025
2 ^3Au -197.5206690674
3 ^3Au -197.2135311345
Total SCF energy: -198.4605857228
Total RSTAR energy: -198.8237418284
Total CC3 energy: -198.8278899388
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.2149029 | 33.05919 | 266640.357 | 1.68 |
| ^1Ag | 2 | 1.2246808 | 33.32526 | 268786.364 | 19.93 |
| ^1Ag | 3 | 1.4086747 | 38.33199 | 309168.354 | 87.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2868580 | 35.01719 | 282432.687 | 99.16 |
| ^3Ag | 2 | 1.3825199 | 37.62028 | 303428.032 | 99.25 |
| ^3Ag | 3 | 1.4226546 | 38.71240 | 312236.594 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6084224 | 16.55602 | 133533.277 | 97.47 |
| ^1B3u | 2 | 1.2621791 | 34.34564 | 277016.281 | 95.21 |
| ^1B3u | 3 | 1.7256953 | 46.95856 | 378746.329 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5373646 | 14.62243 | 117937.892 | 99.22 |
| ^3B3u | 2 | 1.2319793 | 33.52386 | 270388.190 | 98.63 |
| ^3B3u | 3 | 1.6958967 | 46.14770 | 372206.301 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6084224 | 16.55602 | 133533.277 | 97.47 |
| ^1B2u | 2 | 1.2621791 | 34.34564 | 277016.281 | 95.21 |
| ^1B2u | 3 | 1.7256953 | 46.95856 | 378746.329 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5373646 | 14.62243 | 117937.892 | 99.22 |
| ^3B2u | 2 | 1.2319793 | 33.52386 | 270388.190 | 98.63 |
| ^3B2u | 3 | 1.6958967 | 46.14770 | 372206.301 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.2149035 | 33.05921 | 266640.498 | 0.92 |
| ^1B1g | 2 | 1.4682794 | 39.95392 | 322250.088 | 97.95 |
| ^1B1g | 3 | 1.4819940 | 40.32711 | 325260.081 | 96.70 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1744147 | 31.95745 | 257754.239 | 2.96 |
| ^3B1g | 2 | 1.4226562 | 38.71244 | 312236.940 | 99.44 |
| ^3B1g | 3 | 1.4698974 | 39.99794 | 322605.182 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.0754499 | 29.26448 | 236033.967 | 96.88 |
| ^1B1u | 2 | 1.3098463 | 35.64273 | 287478.031 | 97.50 |
| ^1B1u | 3 | 1.4240721 | 38.75097 | 312547.704 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.9319864 | 25.36064 | 204547.372 | 99.34 |
| ^3B1u | 2 | 1.2032224 | 32.74135 | 264076.783 | 99.39 |
| ^3B1u | 3 | 1.2632728 | 34.37540 | 277256.336 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.0150291 | 27.62035 | 222773.133 | 94.48 |
| ^1B2g | 2 | 1.3401800 | 36.46815 | 294135.512 | 96.09 |
| ^1B2g | 3 | 1.4648336 | 39.86015 | 321493.815 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.9579803 | 26.06797 | 210252.379 | 98.77 |
| ^3B2g | 2 | 1.3283093 | 36.14514 | 291530.198 | 98.97 |
| ^3B2g | 3 | 1.4148756 | 38.50072 | 310529.306 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.0150291 | 27.62035 | 222773.133 | 94.48 |
| ^1B3g | 2 | 1.3401800 | 36.46815 | 294135.512 | 96.09 |
| ^1B3g | 3 | 1.4648336 | 39.86015 | 321493.815 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.9579803 | 26.06797 | 210252.379 | 98.77 |
| ^3B3g | 2 | 1.3283093 | 36.14514 | 291530.198 | 98.97 |
| ^3B3g | 3 | 1.4148756 | 38.50072 | 310529.306 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.3029980 | 35.45638 | 285975.013 | 97.10 |
| ^1Au | 2 | 1.3098465 | 35.64274 | 287478.077 | 97.50 |
| ^1Au | 3 | 1.5015875 | 40.86027 | 329560.354 | 1.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2632720 | 34.37538 | 277256.160 | 99.20 |
| ^3Au | 2 | 1.3031396 | 35.46023 | 286006.076 | 99.10 |
| ^3Au | 3 | 1.5080023 | 41.03483 | 330968.251 | 3.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.6129870714
2 ^1Ag -197.6032091434
3 ^1Ag -197.4192152576
1 ^3Ag -197.5410319201
2 ^3Ag -197.4453700887
3 ^3Ag -197.4052353260
1 ^1B3u -198.2194675564
2 ^1B3u -197.5657108798
3 ^1B3u -197.1021946727
1 ^3B3u -198.2905253587
2 ^3B3u -197.5959106836
3 ^3B3u -197.1319932321
1 ^1B2u -198.2194675564
2 ^1B2u -197.5657108798
3 ^1B2u -197.1021946727
1 ^3B2u -198.2905253587
2 ^3B2u -197.5959106836
3 ^3B2u -197.1319932321
1 ^1B1g -197.6129864286
2 ^1B1g -197.3596104890
3 ^1B1g -197.3458959525
1 ^3B1g -197.6534752026
2 ^3B1g -197.4052337494
3 ^3B1g -197.3579925624
1 ^1B1u -197.7524400456
2 ^1B1u -197.5180436376
3 ^1B1u -197.4038178050
1 ^3B1u -197.8959035280
2 ^3B1u -197.6246675701
3 ^3B1u -197.5646171086
1 ^1B2g -197.8128608483
2 ^1B2g -197.4877099249
3 ^1B2g -197.3630563235
1 ^3B2g -197.8699096033
2 ^3B2g -197.4995806091
3 ^3B2g -197.4130143017
1 ^1B3g -197.8128608483
2 ^1B3g -197.4877099249
3 ^1B3g -197.3630563235
1 ^3B3g -197.8699096033
2 ^3B3g -197.4995806091
3 ^3B3g -197.4130143017
1 ^1Au -197.5248918956
2 ^1Au -197.5180434313
3 ^1Au -197.3263024649
1 ^3Au -197.5646179133
2 ^3Au -197.5247503580
3 ^3Au -197.3198876167
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1078.566 200.408
Date and time (Linux) : Wed Oct 9 10:04:17 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 59 seconds
Total wall time used in DALTON: 3 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 10:04:17 2019
Host name : nazare077.cluster
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