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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:00:56 2019
Host name : nazare090.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 1.800
*******************************************************************
*********** 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 0.90000000 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 0.9000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
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: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.618553 0.000000 1.000000 0.000000
IC 8.618553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58638.50 MHz ( 1.955970 cm-1)
@ Nuclear repulsion energy : 45.000000000000 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: 0.06 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.413340 -2.104435 -0.721991
Huckel EHT eigenvalues for symmetry : 2
-0.891598
Huckel EHT eigenvalues for symmetry : 3
-0.891598
Huckel EHT eigenvalues for symmetry : 5
-26.409850 -1.326934 -0.393848
Huckel EHT eigenvalues for symmetry : 6
-0.568402
Huckel EHT eigenvalues for symmetry : 7
-0.568402
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:00:56 2019
Host name : nazare090.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 -197.860722817 4.00D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.988401
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.305591048 8.10D-01 -4.45D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.979764
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.331661853 2.34D-01 -2.61D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987844
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.333784066 3.98D-02 -2.12D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985407
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.333865434 3.47D-03 -8.14D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985723
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.333866007 3.98D-04 -5.73D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985696
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.333866016 2.92D-05 -9.53D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985697
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.333866016 1.76D-06 -3.79D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985697
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.333866016 2.65D-07 -8.53D-14 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.333866016069 2.65D-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 -26.36828210 -2.26100896 -0.94351106 1.32916300 1.51522498
3.57342390 4.57717796 7.66586472
2 B3u -1.01736699 1.32640217 3.25429185
3 B2u -1.01736699 1.32640217 3.25429185
4 B1g 3.57342390
5 B1u -26.36677097 -1.31717643 0.73793480 1.42894256 2.52739824
4.16186592 5.64073436 8.40414861
6 B2g -0.48893008 1.49511921 5.21401363
7 B3g -0.48893008 1.49511921 5.21401363
8 Au 4.16186592
E(LUMO) : 0.73793480 au (symmetry 5)
- E(HOMO) : -0.48893008 au (symmetry 7)
------------------------------------------
gap : 1.22686488 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.333866016069
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -243.333866016069
@ Final gradient norm: 0.000000265047
Date and time (Linux) : Wed Oct 9 10:00:56 2019
Host name : nazare090.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 -0.0005 -0.0170 -0.1320 -0.3783 0.0000 0.1727
2 F :s 0.0048 0.6475 0.2087 -0.4388 -1.6219 0.0000 0.6285
3 F :s -0.0016 -0.1551 0.2068 0.2802 2.0011 -0.0000 -0.6251
4 F :pz -0.0023 -0.3033 0.6756 0.6958 -0.3167 -0.0000 -0.4757
5 F :pz 0.0018 0.1016 -0.0972 -1.1957 0.3158 0.0000 0.5722
6 F :dxx -0.0006 -0.0046 0.0038 -0.0001 -0.0803 -0.3418 0.2542
7 F :dyy -0.0006 -0.0046 0.0038 -0.0001 -0.0803 0.3418 0.2542
8 F :dzz -0.0008 0.0208 -0.0235 -0.0771 -0.1142 -0.0000 -0.3452
Orbital 8
1 F :s 0.3861
2 F :s 2.8772
3 F :s -0.9464
4 F :pz -0.0784
6 F :dxx -0.5759
7 F :dyy -0.5759
8 F :dzz -0.5286
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6821 -0.9217 0.2230
2 F :px -0.0689 1.0425 -0.1103
3 F :dxz -0.0368 0.0573 0.6219
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6821 -0.9217 0.2230
2 F :py -0.0689 1.0425 -0.1103
3 F :dyz -0.0368 0.0573 0.6219
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6835
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7077 0.0018 0.0311 0.0092 0.6307 0.0000 -0.1093
2 F :s 0.0041 0.6880 -0.3473 0.1093 2.4541 0.0000 -0.1735
3 F :s -0.0029 0.1108 -1.9331 -0.8160 -6.0137 -0.0000 2.2283
4 F :pz -0.0029 0.2327 0.4203 -1.1127 -0.0771 0.0000 -0.8390
5 F :pz 0.0023 -0.0632 1.5038 1.5234 2.0377 0.0000 -0.7437
6 F :dxx -0.0005 0.0032 0.0024 0.0140 0.1049 -0.3667 -0.2986
7 F :dyy -0.0005 0.0032 0.0024 0.0140 0.1049 0.3667 -0.2986
8 F :dzz 0.0000 -0.0107 0.0099 -0.0888 0.1089 -0.0000 0.6233
Orbital 8
1 F :s 0.2342
2 F :s 2.3782
3 F :s 1.0625
4 F :pz 0.3771
5 F :pz -0.9191
6 F :dxx -0.6235
7 F :dyy -0.6235
8 F :dzz -0.7651
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7772 -0.9093 -0.0816
2 F :px 0.0949 1.5472 -0.2568
3 F :dxz 0.0040 -0.0013 0.8872
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7772 -0.9093 -0.0816
2 F :py 0.0949 1.5472 -0.2568
3 F :dyz 0.0040 -0.0013 0.8872
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7333
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 10:00:56 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3683
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3668
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 : -198.6828025867033887
Iter. 1: Coupled cluster CC2 energy : -198.6827489300391960
Iter. 2: Coupled cluster CC2 energy : -198.6837426361297503
Iter. 3: Coupled cluster CC2 energy : -198.6838059994103105
Iter. 4: Coupled cluster CC2 energy : -198.6838035758221963
Iter. 5: Coupled cluster CC2 energy : -198.6838037491657190
Iter. 6: Coupled cluster CC2 energy : -198.6838037637408831
Iter. 7: Coupled cluster CC2 energy : -198.6838037691744603
CC2 energy converged to within 0.10D-07 is -198.683803769174
Final 2-norm of the CC vector function: 8.46822780D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.3338660161
Total MP2 energy: -198.6828025867
Total CC2 energy: -198.6838037692
+--------------------------------------------+
! 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. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4559995960 39.6197644174
2 1.4766560340 40.1818546875
3 1.5908476011 43.2891652940
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.227804173135439
@@ 1 2 -197.207147735159253
@@ 1 3 -197.092956168037659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4947 %
Double Excitation Contribution : 1.5053 %
||T1||/||T2|| : 8.0889
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 | | -0.694295 |
| 7 7 | 1 1 | 23 | | 0.694295 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.025028 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.025028 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.028085 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.028085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7233 %
Double Excitation Contribution : 3.2767 %
||T1||/||T2|| : 5.4331
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 | | 0.923585 |
| 6 6 | 1 1 | 21 | | -0.204955 |
| 7 7 | 1 1 | 23 | | -0.204955 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 2 1 1 1 | 16 15 | 135 | -0.036567 |
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.038155 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.038155 |
| 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.041592 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.062902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1921 %
Double Excitation Contribution : 2.8079 %
||T1||/||T2|| : 5.8834
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 | | 0.261586 |
| 2 2 | 1 1 | 11 | | -0.236149 |
| 3 3 | 1 1 | 13 | | -0.236149 |
| 5 5 | 1 1 | 15 | | 0.264280 |
| 6 6 | 1 1 | 21 | | 0.593069 |
| 7 7 | 1 1 | 23 | | 0.593069 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 2 | 22 7 | 984 | -0.035358 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | 1029 | -0.035358 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.053109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033514
--------------------------
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. 23
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3132161532 35.7344292947
2 1.4013830789 38.1335733847
3 1.4375558256 39.1178838939
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.370587616003291
@@ 1 2 -197.282420690296874
@@ 1 3 -197.246247943566743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6397 %
Double Excitation Contribution (+/-): 0.1401 % / 0.2203 %
||T1||/||T2|| : 16.6287
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 | | 0.214124 |
| 3 3 | 1 1 | 13 | | 0.214124 |
| 5 5 | 1 1 | 15 | | 0.440021 |
| 6 6 | 1 1 | 21 | | 0.583909 |
| 7 7 | 1 1 | 23 | | 0.583909 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.002765 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003830 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.004441 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002486 |
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002899 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004216 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002537 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.003156 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003003 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004216 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002537 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.003156 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003003 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.002486 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004189 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004256 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004134 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003878 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.005979 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003352 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004189 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004256 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.005979 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003352 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004134 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003878 |
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002749 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.003115 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.006782 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003391 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004164 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.003115 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.006782 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003391 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004164 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.011003 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003021 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.010303 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006051 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003511 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.002483 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004523 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002582 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002582 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003065 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003065 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.002847 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.002847 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003021 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.010303 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006051 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003511 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.002483 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002582 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004523 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002582 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003065 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003065 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.002847 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.002847 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.003736 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.003093 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.003736 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.003093 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.006399 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004796 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.006060 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.009353 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.005138 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002663 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (+) 826 | 0.002555 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003066 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009230 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006902 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.009490 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.005138 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002663 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (+) 853 | 0.002555 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003066 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009230 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006902 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.009490 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.002844 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.005885 |
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.003102 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006389 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.006265 |
| 2 5 6 1 | 1 2 1 2 | 22 8 | (-) 985 | -0.002653 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006389 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.006265 |
| 3 5 7 1 | 1 2 1 2 | 24 8 | (-) 1030 | -0.002653 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.008235 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004306 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009719 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004847 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.008436 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.004097 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004306 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.008436 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.004097 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009719 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004847 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.006145 |
| 3 2 7 6 | 2 1 1 1 | 25 22 | (+) 1068 | -0.002532 |
| 3 2 7 6 | 1 2 1 1 | 24 23 | (+) 1045 | -0.002532 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002471 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002471 |
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.002941 |
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.002941 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002471 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002471 |
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.002941 |
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.002941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199639
Printed all double excitations greater than 0.002401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5356 %
Double Excitation Contribution (+/-): 0.1465 % / 0.3179 %
||T1||/||T2|| : 14.6394
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 | | 0.682850 |
| 7 7 | 1 1 | 23 | | -0.682850 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1822 %
Double Excitation Contribution (+/-): 0.2193 % / 0.5985 %
||T1||/||T2|| : 11.0126
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 | | 0.854547 |
| 6 6 | 1 1 | 21 | | -0.311102 |
| 7 7 | 1 1 | 23 | | -0.311102 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.020931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018087
*******************************************************************************
--------------------------
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 0.6950432187 18.9130880659
2 1.2729230307 34.6379976594
3 1.7357894224 47.2332328814
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.988760550498540
@@ 2 2 -197.410880738426783
@@ 2 3 -196.948014346740251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1188 %
Double Excitation Contribution : 1.8812 %
||T1||/||T2|| : 7.2221
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 | | 0.971276 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.030124 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.027963 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.032978 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | 787 | -0.029469 |
| 5 5 2 1 | 6 1 1 2 | 10 7 | 789 | -0.029392 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.038241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3484 %
Double Excitation Contribution : 2.6516 %
||T1||/||T2|| : 6.0591
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 | | 0.963917 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.037057 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.052511 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.046552 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.036077 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.034760 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036578 |
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.035210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2482 %
Double Excitation Contribution : 1.7518 %
||T1||/||T2|| : 7.4889
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 | | 0.983118 |
+-----------------------------------------------------------------------------+
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.035019 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.044182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026471
*******************************************************************************
--------------------------
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 0.6273663700 17.0715073335
2 1.2388832983 33.7117294206
3 1.7049071156 46.3928825656
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.056437399211546
@@ 2 2 -197.444920470900684
@@ 2 3 -196.978896653548276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3825 %
Double Excitation Contribution (+/-): 0.1918 % / 0.4257 %
||T1||/||T2|| : 12.6865
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 | | 0.969478 |
| 5 6 | 2 1 | 14 | | -0.223142 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.019511 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1340 %
Double Excitation Contribution (+/-): 0.2662 % / 0.5998 %
||T1||/||T2|| : 10.6991
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 | | 0.209253 |
| 5 6 | 2 1 | 14 | | 0.962251 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021723 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020793 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.023196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4719 %
Double Excitation Contribution (+/-): 0.1592 % / 0.3689 %
||T1||/||T2|| : 13.7241
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 | | 0.966615 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | -0.015863 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.019962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014534
*******************************************************************************
--------------------------
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 0.6950432187 18.9130880659
2 1.2729230307 34.6379976594
3 1.7357894224 47.2332328814
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.988760550498540
@@ 3 2 -197.410880738426783
@@ 3 3 -196.948014346740280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1188 %
Double Excitation Contribution : 1.8812 %
||T1||/||T2|| : 7.2221
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 | | 0.971276 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.027963 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.030124 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.032978 |
| 4 5 6 1 | 1 2 1 2 | 14 8 | 812 | -0.029392 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.038241 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | 814 | -0.029469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3484 %
Double Excitation Contribution : 2.6516 %
||T1||/||T2|| : 6.0591
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 | | 0.963917 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.036077 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036578 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.046552 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.052511 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.037057 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.034760 |
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.035210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2482 %
Double Excitation Contribution : 1.7518 %
||T1||/||T2|| : 7.4889
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 | | 0.983118 |
+-----------------------------------------------------------------------------+
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.035019 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.044182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026471
*******************************************************************************
--------------------------
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 0.6273663700 17.0715073335
2 1.2388832983 33.7117294206
3 1.7049071156 46.3928825656
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.056437399211546
@@ 3 2 -197.444920470900684
@@ 3 3 -196.978896653548276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3825 %
Double Excitation Contribution (+/-): 0.1918 % / 0.4257 %
||T1||/||T2|| : 12.6865
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 | | 0.969478 |
| 5 7 | 2 1 | 15 | | -0.223142 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019015 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.019511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1340 %
Double Excitation Contribution (+/-): 0.2662 % / 0.5998 %
||T1||/||T2|| : 10.6991
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 | | 0.209253 |
| 5 7 | 2 1 | 15 | | 0.962251 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.023196 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021723 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.3929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4719 %
Double Excitation Contribution (+/-): 0.1592 % / 0.3689 %
||T1||/||T2|| : 13.7241
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 | | 0.966615 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | -0.015863 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.019962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014534
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4445042867 39.3069611388
2 1.4559994637 39.6197608169
3 1.7693985248 48.1477830800
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.239299482456090
@@ 4 2 -197.227804305451969
@@ 4 3 -196.914405244331846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4632 %
Double Excitation Contribution : 1.5368 %
||T1||/||T2|| : 8.0044
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 | | -0.690478 |
| 7 6 | 1 1 | 8 | | 0.690485 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.010042 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005438 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.008964 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.008964 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005718 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005718 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010042 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008964 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008964 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009026 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010296 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010296 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005438 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005717 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005717 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010296 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.009026 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010296 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006251 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005104 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006251 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006592 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005104 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.006251 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006251 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.006592 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006592 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006592 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005934 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.017670 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015229 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017670 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012601 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.009598 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009502 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005138 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005611 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005934 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009722 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005934 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009502 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005138 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005611 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.009722 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005934 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.017671 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012601 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.015229 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.017671 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.009598 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005510 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005824 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006224 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006224 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005232 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005232 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.005510 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.005824 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006224 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005232 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006224 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005232 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005877 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005877 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005877 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005877 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015087 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013141 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015478 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019153 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.010410 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024192 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009381 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006596 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014372 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.021465 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.012082 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.021465 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014372 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015478 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012082 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009381 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006596 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014372 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019153 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.010410 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.015086 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024192 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013141 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014372 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.010285 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.006790 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009636 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.013284 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008783 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.007324 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015582 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007470 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.010285 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016960 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.006791 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013284 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007631 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015581 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016959 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007470 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.013283 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008783 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.007324 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.013283 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009635 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.004959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.6198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2923 %
Double Excitation Contribution : 1.7077 %
||T1||/||T2|| : 7.5866
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 | | 0.693577 |
| 7 6 | 1 1 | 8 | | 0.693584 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010108 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005473 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008579 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008976 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005712 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005332 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010108 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.008976 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008579 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | -0.006026 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009106 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010361 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007550 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005473 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.005332 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005712 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007549 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009106 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010361 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006288 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.018878 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.010947 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | -0.007161 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006633 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.010949 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.007161 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006288 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | 0.005910 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | 0.005910 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006633 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.021906 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015925 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.017734 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012544 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.009686 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009586 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005651 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.009801 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005972 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.009586 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005651 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.009801 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005972 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.017734 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012544 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015925 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.021907 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.009686 |
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | -0.005588 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.005623 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.005862 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006264 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005266 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.005623 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.005862 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.006264 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005266 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005921 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005920 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015722 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013533 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.015987 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018625 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010426 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.025005 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.009707 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006799 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014678 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.022678 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012464 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.022678 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.017633 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015987 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.012464 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009707 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006799 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.017633 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018625 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.010426 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.015722 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.025005 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013533 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014678 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.011082 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007265 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006582 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.016269 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009887 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008230 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.016545 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.008141 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.011082 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.018280 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.007265 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.013687 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.008235 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.016547 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.018279 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.008141 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.016268 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.009887 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008230 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.013685 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006582 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.005227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8812 %
Double Excitation Contribution : 3.1188 %
||T1||/||T2|| : 5.5735
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 | | 0.690568 |
| 3 2 | 1 1 | 3 | | 0.690731 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.038576 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.042592 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.044258 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.042585 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.038571 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.044253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035320
*******************************************************************************
--------------------------
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. 5
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4013837733 38.1335922800
2 1.4453903554 39.3310722928
3 1.7450125914 47.4842080756
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.282419995905713
@@ 4 2 -197.238413413823935
@@ 4 3 -196.938791177783770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5356 %
Double Excitation Contribution (+/-): 0.1465 % / 0.3179 %
||T1||/||T2|| : 14.6396
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 | | 0.682849 |
| 7 6 | 1 1 | 8 | | 0.682850 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004917 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004201 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.002740 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.005446 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007003 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002756 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004425 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005624 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004105 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002857 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004917 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005624 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004105 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002756 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004425 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005221 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003675 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002796 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005029 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004201 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.002740 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.005447 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.007003 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.002857 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002796 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005029 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005221 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003675 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003064 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003064 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003237 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004028 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003237 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004574 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.006241 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004589 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006241 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004574 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004589 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.008638 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007425 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005573 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006626 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009141 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005791 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004677 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003626 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.004626 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.002842 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002755 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004744 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002913 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003626 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004626 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.002842 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002755 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004744 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002913 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006626 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009140 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005791 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007425 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.008637 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005573 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004677 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003124 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.002858 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003033 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003124 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.002858 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003033 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.002878 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.002853 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.002878 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.007925 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.006773 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006096 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.004513 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007131 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008390 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004717 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010533 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011104 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003165 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004302 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003059 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005281 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010421 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005771 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010421 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006762 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004513 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007131 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005771 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003165 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004302 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003059 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006762 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008390 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004717 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.007924 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.006773 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010533 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011104 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006096 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005280 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.004200 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.002836 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003713 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005924 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.002764 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003756 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.006643 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.002976 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.002945 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004200 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006931 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.002836 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004407 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.002835 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.006644 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006931 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.002977 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.002945 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005924 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003756 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.004407 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003713 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.002835 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.002764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.002726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4175 %
Double Excitation Contribution (+/-): 0.1807 % / 0.4017 %
||T1||/||T2|| : 13.0646
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 | | 0.693965 |
| 7 6 | 1 1 | 8 | | -0.693962 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005047 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.004748 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.006648 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.008534 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004264 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.006131 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004264 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.005048 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.006131 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004264 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004264 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.005417 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003770 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003770 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004748 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006648 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.008534 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003770 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005417 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003770 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.009358 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.005450 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.005132 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003571 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.005450 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.003571 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005325 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.007844 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005041 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.007844 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005325 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005041 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.010962 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | -0.003143 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.008018 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006062 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006803 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.010026 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.005970 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.004824 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003743 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004776 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.004887 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003743 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004776 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004887 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006803 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.010026 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005970 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.003143 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008018 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.010961 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006062 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004824 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | -0.003138 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003138 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | -0.008738 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.007593 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006610 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.005016 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007787 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008757 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005042 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.011573 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.012171 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003501 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004720 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003318 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005741 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011677 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006274 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.011677 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008718 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | 0.005016 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.007787 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.006274 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.003501 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.004720 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003318 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008718 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.008757 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005042 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008737 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007593 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.011573 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.012171 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006610 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005741 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.005183 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003421 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.008065 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003740 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004705 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005735 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007848 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003648 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003766 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.005183 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.008546 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003421 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.005327 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003563 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.007848 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.008546 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003648 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003766 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.008065 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.004705 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005735 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.005327 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.003563 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.003053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7553 %
Double Excitation Contribution (+/-): 0.4260 % / 0.8187 %
||T1||/||T2|| : 8.9074
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 | | 0.683477 |
| 3 2 | 1 1 | 3 | | 0.683479 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.022334 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.022334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022313
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1783795086 32.0653375529
2 1.2677526663 34.4973048846
3 1.3794305394 37.5362143974
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.505424260604030
@@ 5 2 -197.416051102922921
@@ 5 3 -197.304373229817827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8582 %
Double Excitation Contribution : 2.1418 %
||T1||/||T2|| : 6.7594
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 | | 0.943763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.030432 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.032986 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.062876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3410 %
Double Excitation Contribution : 1.6590 %
||T1||/||T2|| : 7.6991
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 | | -0.699151 |
| 3 7 | 1 1 | 24 | | 0.699151 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | 0.026368 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | -0.026368 |
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.026032 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.038773 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038773 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.026032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7827 %
Double Excitation Contribution : 2.2173 %
||T1||/||T2|| : 6.6407
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 | | 0.646359 |
| 3 7 | 1 1 | 24 | | 0.646359 |
| 5 1 | 1 2 | 7 | | -0.256248 |
| 5 1 | 2 2 | 8 | | -0.224440 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039785 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.032376 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.032376 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197770
Printed all double excitations greater than 0.029781
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0744446919 29.2371273233
2 1.1684819651 31.7960116938
3 1.2243277433 33.3156526224
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.609359077287564
@@ 5 2 -197.515321804111039
@@ 5 3 -197.459476025854428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4238 %
Double Excitation Contribution (+/-): 0.1923 % / 0.3840 %
||T1||/||T2|| : 13.1353
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 | | 0.967176 |
| 5 1 | 2 2 | 8 | | -0.219782 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.016714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5547 %
Double Excitation Contribution (+/-): 0.1584 % / 0.2869 %
||T1||/||T2|| : 14.9522
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 | | 0.687333 |
| 3 7 | 1 1 | 24 | | 0.687333 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.007165 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 35 | 0.004602 |
| 5 1 1 1 | 6 2 2 1 | 12 2 | (-) 37 | 0.004602 |
| 5 1 1 1 | 3 3 2 1 | 9 3 | (-) 59 | 0.003245 |
| 5 1 1 1 | 5 3 2 1 | 11 3 | (-) 61 | 0.003245 |
| 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.007718 |
| 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.007718 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 179 | -0.012227 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 181 | -0.012227 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.007165 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (+) 189 | 0.007895 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 189 | 0.006721 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.006235 |
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.005788 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (+) 191 | 0.007895 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | (-) 191 | 0.006721 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003769 |
| 1 1 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.005008 |
| 1 1 5 1 | 4 2 1 1 | 20 2 | (+) 45 | -0.002697 |
| 1 1 5 1 | 4 2 1 1 | 20 2 | (-) 45 | -0.003006 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.006235 |
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.005788 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (+) 23 | 0.003769 |
| 2 1 6 1 | 2 1 1 1 | 23 1 | (-) 23 | 0.005008 |
| 2 1 6 1 | 1 2 1 1 | 22 2 | (+) 47 | -0.002697 |
| 2 1 6 1 | 1 2 1 1 | 22 2 | (-) 47 | -0.003006 |
| 3 2 7 2 | 1 2 1 1 | 24 12 | (-) 299 | -0.006637 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 301 | -0.005507 |
| 5 3 1 3 | 3 1 2 1 | 9 13 | (-) 309 | 0.005105 |
| 5 3 1 3 | 5 1 2 1 | 11 13 | (-) 311 | 0.004647 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (+) 347 | -0.006442 |
| 2 3 6 3 | 1 2 1 1 | 22 14 | (-) 347 | -0.005507 |
| 3 3 7 3 | 1 2 1 1 | 24 14 | (-) 349 | -0.006637 |
| 5 5 1 5 | 1 1 2 1 | 7 15 | (-) 357 | 0.004647 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 359 | 0.005105 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (+) 429 | 0.003125 |
| 5 5 1 5 | 4 4 1 1 | 4 18 | (-) 429 | 0.004004 |
| 5 5 1 5 | 6 4 1 1 | 6 18 | (+) 431 | 0.003125 |
| 5 5 1 5 | 6 4 1 1 | 6 18 | (-) 431 | 0.004004 |
| 1 5 5 5 | 3 3 1 1 | 19 17 | (-) 419 | -0.005724 |
| 1 5 5 5 | 5 3 1 1 | 21 17 | (-) 421 | -0.005724 |
| 5 6 1 6 | 4 1 2 1 | 10 21 | (-) 510 | -0.003379 |
| 5 6 1 6 | 5 1 2 1 | 11 21 | (-) 511 | 0.003710 |
| 5 6 1 6 | 2 2 1 1 | 2 22 | (-) 527 | 0.011205 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (+) 539 | 0.004497 |
| 6 6 2 6 | 2 2 1 1 | 14 22 | (-) 539 | 0.006154 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | (-) 515 | -0.003556 |
| 7 6 3 6 | 2 2 1 1 | 16 22 | (-) 541 | 0.005291 |
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.003599 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.013142 |
| 3 6 7 6 | 1 2 1 1 | 24 22 | (-) 549 | -0.003362 |
| 5 7 1 7 | 1 1 1 1 | 1 23 | (+) 551 | -0.003598 |
| 5 7 1 7 | 1 1 1 1 | 1 23 | (-) 551 | -0.003143 |
| 5 7 1 7 | 2 1 2 1 | 8 23 | (-) 558 | -0.003379 |
| 5 7 1 7 | 3 1 2 1 | 9 23 | (-) 559 | 0.003710 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (+) 587 | 0.004669 |
| 5 7 1 7 | 6 2 2 1 | 12 24 | (-) 587 | 0.005291 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (+) 563 | -0.012507 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.003599 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (+) 589 | 0.004497 |
| 6 7 2 7 | 2 2 1 1 | 14 24 | (-) 589 | 0.006154 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | (-) 565 | -0.003556 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | (-) 573 | 0.011205 |
| 2 7 6 7 | 1 2 1 1 | 22 24 | (-) 597 | -0.003143 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.013142 |
| 3 7 7 7 | 1 2 1 1 | 24 24 | (-) 599 | -0.003362 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (+) 677 | 0.005225 |
| 6 1 1 2 | 1 1 1 1 | 1 5 | (-) 677 | -0.002736 |
| 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.007998 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (+) 696 | -0.003460 |
| 6 1 1 2 | 1 2 2 1 | 3 6 | (+) 698 | 0.010720 |
| 6 6 1 5 | 2 2 2 1 | 4 12 | (-) 813 | -0.004617 |
| 5 6 2 5 | 2 2 1 1 | 6 12 | (+) 815 | 0.006223 |
| 5 6 2 5 | 3 2 1 1 | 7 12 | (-) 816 | 0.003937 |
| 5 6 2 5 | 6 2 1 1 | 10 12 | (-) 819 | -0.003937 |
| 2 6 5 5 | 2 2 1 1 | 13 12 | (-) 822 | 0.005232 |
| 1 6 6 5 | 1 2 1 1 | 14 12 | (+) 823 | 0.003695 |
| 1 6 6 5 | 3 2 1 1 | 16 12 | (-) 825 | 0.004581 |
| 4 6 7 5 | 1 2 1 1 | 19 12 | (-) 828 | -0.004581 |
| 6 5 1 6 | 1 1 2 1 | 3 13 | (-) 831 | 0.002762 |
| 6 5 1 6 | 1 4 1 1 | 1 16 | (-) 886 | -0.003046 |
| 6 8 1 7 | 1 1 1 1 | 1 19 | (-) 943 | 0.003046 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (+) 1057 | 0.005225 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 1057 | -0.002736 |
| 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.007998 |
| 7 1 1 3 | 1 2 1 1 | 1 7 | (+) 1076 | -0.003460 |
| 7 1 1 3 | 1 2 2 1 | 3 7 | (+) 1078 | 0.010720 |
| 7 7 1 5 | 2 2 2 1 | 4 12 | (-) 1174 | -0.004617 |
| 8 7 2 5 | 1 2 1 1 | 5 12 | (-) 1175 | -0.003937 |
| 5 7 3 5 | 2 2 1 1 | 7 12 | (+) 1177 | 0.006223 |
| 5 7 3 5 | 3 2 1 1 | 8 12 | (-) 1178 | -0.003937 |
| 3 7 5 5 | 2 2 1 1 | 13 12 | (-) 1183 | -0.004581 |
| 4 7 6 5 | 1 2 1 1 | 14 12 | (-) 1184 | 0.005232 |
| 1 7 7 5 | 1 2 1 1 | 15 12 | (+) 1185 | 0.003695 |
| 1 7 7 5 | 3 2 1 1 | 17 12 | (-) 1187 | -0.004581 |
| 7 8 1 6 | 1 1 2 1 | 3 13 | (-) 1192 | 0.002762 |
| 7 5 1 7 | 1 1 1 1 | 1 14 | (-) 1209 | 0.003046 |
| 7 5 1 7 | 1 4 1 1 | 1 17 | (-) 1266 | 0.003046 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 1369 | 0.006442 |
| 6 7 3 6 | 1 1 1 1 | 5 8 | (+) 1404 | 0.012507 |
| 6 7 3 6 | 2 1 1 1 | 6 8 | (+) 1405 | -0.004669 |
| 2 7 7 6 | 1 2 1 1 | 10 9 | (+) 1420 | 0.003598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.002669
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4546 %
Double Excitation Contribution (+/-): 0.1837 % / 0.3618 %
||T1||/||T2|| : 13.5034
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 | | 0.699638 |
| 3 7 | 1 1 | 24 | | -0.699638 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015107 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.014771
*******************************************************************************
--------------------------
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 1.1777340796 32.0477745382
2 1.2754290593 34.7061901648
3 1.4432574405 39.2730327270
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.506069689535167
@@ 6 2 -197.408374709888221
@@ 6 3 -197.240546328685838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution : 2.8502 %
||T1||/||T2|| : 5.8382
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 | | 0.951567 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.049568 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.054065 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055725 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.046061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1616 %
Double Excitation Contribution : 1.8384 %
||T1||/||T2|| : 7.3072
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 | | 0.964502 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.029311 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.036031 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.038595 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.033604 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.027583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9494 %
Double Excitation Contribution : 2.0506 %
||T1||/||T2|| : 6.9114
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 | | 0.971881 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.034346 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037611 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.031531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028640
*******************************************************************************
--------------------------
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 1.1172619629 30.4022445366
2 1.2644048725 34.4062067838
3 1.3931481532 37.9094896575
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.566541806238291
@@ 6 2 -197.419398896626660
@@ 6 3 -197.290655615996400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1705 %
Double Excitation Contribution (+/-): 0.2377 % / 0.5918 %
||T1||/||T2|| : 10.9344
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 | | 0.960678 |
| 5 2 | 2 1 | 6 | | -0.219776 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019433 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026279 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.019727 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.025621 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021840 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.019827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3973 %
Double Excitation Contribution (+/-): 0.1926 % / 0.4100 %
||T1||/||T2|| : 12.8426
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 | | 0.982578 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017797 |
| 2 1 5 1 | 1 2 1 2 | 12 7 | (+) 601 | 0.018227 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.016105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.2241 % / 0.4336 %
||T1||/||T2|| : 12.2897
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 | | 0.968430 |
+-----------------------------------------------------------------------------+
| 2 1 5 1 | 2 2 1 2 | 13 7 | (+) 602 | 0.016472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016220
*******************************************************************************
--------------------------
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 1.1777340796 32.0477745382
2 1.2754290593 34.7061901648
3 1.4432574405 39.2730327270
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.506069689535167
@@ 7 2 -197.408374709888221
@@ 7 3 -197.240546328685838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution : 2.8502 %
||T1||/||T2|| : 5.8382
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 | | 0.951567 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.049568 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.054065 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055725 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.046061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1616 %
Double Excitation Contribution : 1.8384 %
||T1||/||T2|| : 7.3072
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 | | 0.964502 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.029311 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.036031 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.038595 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.027583 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.033604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9494 %
Double Excitation Contribution : 2.0506 %
||T1||/||T2|| : 6.9114
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 | | 0.971881 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.034346 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037611 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.031531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028640
*******************************************************************************
--------------------------
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 1.1172619629 30.4022445366
2 1.2644048725 34.4062067838
3 1.3931481532 37.9094896575
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.566541806238291
@@ 7 2 -197.419398896626660
@@ 7 3 -197.290655615996400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1705 %
Double Excitation Contribution (+/-): 0.2377 % / 0.5918 %
||T1||/||T2|| : 10.9344
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 | | 0.960678 |
| 5 3 | 2 1 | 7 | | -0.219776 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019433 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026279 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.019727 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.025621 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.019827 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3973 %
Double Excitation Contribution (+/-): 0.1926 % / 0.4100 %
||T1||/||T2|| : 12.8426
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 | | 0.982578 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017797 |
| 1 1 7 1 | 3 3 1 2 | 17 8 | (+) 834 | 0.018227 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.016105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.2241 % / 0.4336 %
||T1||/||T2|| : 12.2897
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 | | 0.968430 |
+-----------------------------------------------------------------------------+
| 1 1 7 1 | 4 3 1 2 | 18 8 | (+) 835 | 0.016472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016220
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 8
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 1.2630116154 34.3682943296
2 1.2677525999 34.4973030794
3 1.9547694159 53.1919816170
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.420792153724847
@@ 8 2 -197.416051169262346
@@ 8 3 -196.729034353310027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4028 %
Double Excitation Contribution : 1.5972 %
||T1||/||T2|| : 7.8493
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 | | 0.698698 |
| 3 6 | 1 1 | 8 | | -0.698694 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026095 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3410 %
Double Excitation Contribution : 1.6590 %
||T1||/||T2|| : 7.6991
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 | | 0.699158 |
| 3 6 | 1 1 | 8 | | 0.699144 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026367 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026367 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025816 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8553 %
Double Excitation Contribution : 3.1447 %
||T1||/||T2|| : 5.5497
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 | | -0.694249 |
| 7 2 | 1 1 | 3 | | 0.694477 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.041538 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.041525 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.040697 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.040684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196830
Printed all double excitations greater than 0.035467
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 8
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 1.2243279122 33.3156572191
2 1.2640865023 34.3975434878
3 1.9307849436 52.5393309278
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.459475856928947
@@ 8 2 -197.419717266908208
@@ 8 3 -196.753018825549248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4546 %
Double Excitation Contribution (+/-): 0.1837 % / 0.3618 %
||T1||/||T2|| : 13.5035
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 | | 0.699637 |
| 3 6 | 1 1 | 8 | | 0.699638 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008061 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008061 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004664 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005161 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004663 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005161 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003444 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.004909 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.004909 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003048 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003428 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003048 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003429 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003444 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.006519 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.007185 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012579 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012579 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008328 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008352 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008328 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008352 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.007902 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.007902 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.006519 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.007185 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008113 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006657 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004650 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003997 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004684 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005492 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006657 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008113 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004684 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003997 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006819 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006819 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004031 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.003808 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004031 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.003808 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010570 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008583 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003806 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004458 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008583 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004403 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010570 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007723 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.006680 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.006680 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011558 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007723 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006426 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005182 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005425 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005225 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006426 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005182 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005425 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004458 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003714 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003715 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005269 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003080 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.009042 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003685 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011982 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005029 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004436 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006385 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004295 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.002977 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005108 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005972 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003670 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003801 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003474 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003226 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003351 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003133 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003500 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003149 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005156 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003944 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005269 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003080 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009042 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003685 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011982 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005029 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006385 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004294 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004436 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005972 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.003670 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003801 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.002977 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005108 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003226 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003474 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003133 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003500 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003351 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003149 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003944 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005492 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004650 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.008339 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.004403 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006180 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005225 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011558 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.005954 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004880 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003806 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.004378 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003051 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004378 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003051 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005954 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004880 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006180 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199454
Printed all double excitations greater than 0.002954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3818 %
Double Excitation Contribution (+/-): 0.2100 % / 0.4081 %
||T1||/||T2|| : 12.6796
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 | | 0.702189 |
| 3 6 | 1 1 | 8 | | -0.702187 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008389 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008388 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004913 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005606 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004913 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005606 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003567 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005115 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005115 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003214 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003695 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | -0.003214 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003695 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003567 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007049 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.007713 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013121 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013121 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.009008 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.009069 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.009008 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.009069 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.008329 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008329 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007049 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.007713 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008512 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006957 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004788 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004267 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005043 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005890 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006957 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008512 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005043 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004267 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007072 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007072 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004339 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.004177 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.004339 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | 0.004177 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.012600 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009283 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004478 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004984 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.009283 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.005065 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012601 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008711 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005301 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005301 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.012589 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008711 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006673 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005623 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005616 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005448 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006672 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005623 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005616 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004984 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004040 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.004040 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.005513 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.009458 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003843 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012509 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005098 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004370 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006623 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004370 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003848 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006105 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003730 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003848 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003513 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003397 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003169 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003397 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.005083 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003874 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.006444 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005048 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.003355 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005513 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009458 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003843 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012509 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005098 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006624 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004370 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004370 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.006104 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.003730 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003848 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003847 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003513 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003169 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003397 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003397 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.003871 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005046 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.005890 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004788 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008739 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.005065 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008208 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005448 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.012589 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.005329 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004890 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004478 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.004452 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.004452 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.005329 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004891 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008209 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.008739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 52.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7886 %
Double Excitation Contribution (+/-): 0.4078 % / 0.8036 %
||T1||/||T2|| : 9.0303
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 | | 0.698976 |
| 7 2 | 1 1 | 3 | | 0.698982 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008158 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | 0.008157 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.006481 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.012706 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.006480 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.012705 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.004883 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.004883 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005203 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | -0.005203 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004404 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.007458 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004403 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.007457 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.016038 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.015510 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013350 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | 0.013349 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019941 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.021199 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019943 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.021202 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.011086 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.011088 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.016040 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.015513 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007431 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007811 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.012173 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | -0.010249 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012320 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007812 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007430 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.010248 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | -0.012174 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006272 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | 0.006270 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008700 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.010746 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008700 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.010746 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.010414 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | 0.011061 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.007689 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.008374 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.011059 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | 0.009117 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | 0.010416 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.017735 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.020625 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.020625 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.016763 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.017735 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.005995 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005410 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006542 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | -0.005707 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | -0.005995 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | -0.005410 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | -0.006542 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.008374 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.009495 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.009495 |
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005106 |
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.005923 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.006376 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010135 |
| 8 4 3 2 | 1 1 1 1 | 11 5 | (-) 362 | -0.004483 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.005001 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.013065 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | -0.005776 |
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005106 |
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.005923 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | -0.006375 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.010136 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | -0.013064 |
| 5 1 3 2 | 6 2 1 1 | 11 6 | (-) 742 | -0.004484 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.004994 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005777 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.007645 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | 0.008959 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | 0.004550 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | -0.006160 |
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.006339 |
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | 0.007003 |
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.006871 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012319 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.006339 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | 0.004551 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | -0.006160 |
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.007645 |
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.006871 |
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | 0.007004 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | 0.008960 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.009116 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005707 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.016765 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.007690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.004403
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 : -198.6838037691744603
Iter. 1: Coupled cluster CCSD energy : -198.6882644511538558
Iter. 2: Coupled cluster CCSD energy : -198.6918586607424118
Iter. 3: Coupled cluster CCSD energy : -198.6918931512308291
Iter. 4: Coupled cluster CCSD energy : -198.6919298228175705
Iter. 5: Coupled cluster CCSD energy : -198.6919295647404624
Iter. 6: Coupled cluster CCSD energy : -198.6919285807787787
Iter. 7: Coupled cluster CCSD energy : -198.6919284522190594
Iter. 8: Coupled cluster CCSD energy : -198.6919284263221925
Iter. 9: Coupled cluster CCSD energy : -198.6919284222356907
CCSD energy converged to within 0.10D-07 is -198.691928422236
Final 2-norm of the CC vector function: 1.62998043D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6838037692
Total CCSD energy: -198.6919284222
+--------------------------------------------+
! 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 1.4333768988 39.0041695120
2 1.4469944990 39.3747232631
3 1.5340514177 41.7436625246
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.258551523395766
@@ 1 2 -197.244933923195134
@@ 1 3 -197.157877004544702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.0042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4376 %
Double Excitation Contribution : 17.5624 %
||T1||/||T2|| : 2.1666
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 | | 0.850532 |
| 6 6 | 1 1 | 21 | | -0.192625 |
| 7 7 | 1 1 | 23 | | -0.192625 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.229050 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.121633 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.229050 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.121633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.181590
Printed all double excitations greater than 0.083815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7179 %
Double Excitation Contribution : 6.2821 %
||T1||/||T2|| : 3.8624
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 | | -0.676065 |
| 7 7 | 1 1 | 23 | | 0.676065 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.121540 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.084937 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.121540 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.084937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193616
Printed all double excitations greater than 0.050128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.7556 %
Double Excitation Contribution : 85.2444 %
||T1||/||T2|| : 0.4160
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 | | -0.262212 |
| 7 7 | 1 1 | 23 | | 0.262212 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.561195 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.291273 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.561195 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.291273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.076826
Printed all double excitations greater than 0.184656
--------------------------
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 1.3098074794 35.6416745636
2 1.3990279390 38.0694867680
3 1.4292105024 38.8907960974
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.382120942814538
@@ 1 2 -197.292900483256147
@@ 1 3 -197.262717919848001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5940 %
Double Excitation Contribution (+/-): 0.1451 % / 0.2609 %
||T1||/||T2|| : 15.6622
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 | | 0.219312 |
| 3 3 | 1 1 | 13 | | 0.219312 |
| 5 5 | 1 1 | 15 | | 0.448986 |
| 6 6 | 1 1 | 21 | | 0.577947 |
| 7 7 | 1 1 | 23 | | 0.577947 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002745 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.002955 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.003949 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006381 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002744 |
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002663 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004719 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002623 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004043 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003509 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004719 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002623 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004043 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003509 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.004130 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004887 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004236 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.002985 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004562 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003472 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007063 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003240 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004887 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004236 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007063 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003240 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.002985 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004562 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003472 |
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002871 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004123 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.006900 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003334 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004267 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004123 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.006900 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003334 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004267 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012343 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003403 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.010887 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.005724 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003388 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003354 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004015 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002863 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002744 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002863 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002744 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003478 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003478 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002638 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003730 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003730 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003403 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.010887 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.005724 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003388 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003354 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002863 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002744 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004015 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002863 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002744 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003478 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003478 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003730 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002638 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003730 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004206 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002784 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004206 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002784 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.006973 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004091 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007498 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.011694 |
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002622 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004300 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002551 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.002916 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009242 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006127 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.009932 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004300 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002551 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.002916 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009242 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006127 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.009932 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003011 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006738 |
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003278 |
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004219 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006265 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007389 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006265 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007389 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006720 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004311 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.008895 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004739 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.006929 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003790 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004311 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.006929 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003790 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.008895 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004739 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.002664 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002732 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002929 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002929 |
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003515 |
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.003920 |
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.003920 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002732 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002929 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002929 |
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.003920 |
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003515 |
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.003920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199594
Printed all double excitations greater than 0.002549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4969 %
Double Excitation Contribution (+/-): 0.1212 % / 0.3819 %
||T1||/||T2|| : 14.0627
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 | | 0.679926 |
| 7 7 | 1 1 | 23 | | -0.679926 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.018626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.014186
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.8908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9876 %
Double Excitation Contribution (+/-): 0.1897 % / 0.8226 %
||T1||/||T2|| : 9.8884
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 | | 0.846376 |
| 5 5 | 2 1 | 16 | | -0.201927 |
| 6 6 | 1 1 | 21 | | -0.316516 |
| 7 7 | 1 1 | 23 | | -0.316516 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.024888 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.020130 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.020130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
*******************************************************************************
--------------------------
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 0.6951182207 18.9151289749
2 1.2685333105 34.5185472940
3 1.7302244891 47.0818033413
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.996810201532895
@@ 2 2 -197.423395111779655
@@ 2 3 -196.961703933177091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7654 %
Double Excitation Contribution : 2.2346 %
||T1||/||T2|| : 6.6144
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 | | 0.968911 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.032804 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036626 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.036850 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.039262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3639 %
Double Excitation Contribution : 3.6361 %
||T1||/||T2|| : 5.1480
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 | | 0.958339 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.043156 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.072491 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.053923 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.038469 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.050591 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.040113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7125 %
Double Excitation Contribution : 2.2875 %
||T1||/||T2|| : 6.5357
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 | | 0.979203 |
+-----------------------------------------------------------------------------+
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.040405 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.049622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030249
*******************************************************************************
--------------------------
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 0.6262037895 17.0398719108
2 1.2334354383 33.5634856089
3 1.6988873833 46.2290773167
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.065724632698931
@@ 2 2 -197.458492983966920
@@ 2 3 -196.993041038926350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3118 %
Double Excitation Contribution (+/-): 0.1652 % / 0.5231 %
||T1||/||T2|| : 12.0125
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 | | 0.967800 |
| 5 6 | 2 1 | 14 | | -0.228380 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.023561 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9324 %
Double Excitation Contribution (+/-): 0.2324 % / 0.8353 %
||T1||/||T2|| : 9.6262
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 | | 0.216216 |
| 5 6 | 2 1 | 14 | | 0.959239 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.021813 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.021719 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.020849 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.028697 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.021334 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.023009 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3527 %
Double Excitation Contribution (+/-): 0.1407 % / 0.5066 %
||T1||/||T2|| : 12.3889
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 | | 0.962681 |
+-----------------------------------------------------------------------------+
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.022205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016091
*******************************************************************************
--------------------------
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 0.6951182207 18.9151289749
2 1.2685333105 34.5185472940
3 1.7302244891 47.0818033413
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.996810201532924
@@ 3 2 -197.423395111779655
@@ 3 3 -196.961703933177120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7654 %
Double Excitation Contribution : 2.2346 %
||T1||/||T2|| : 6.6144
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 | | 0.968911 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036626 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.032804 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.036850 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.039262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197753
Printed all double excitations greater than 0.029897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3639 %
Double Excitation Contribution : 3.6361 %
||T1||/||T2|| : 5.1480
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 | | 0.958339 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.038469 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.050591 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.053923 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.072491 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.043156 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.040113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196330
Printed all double excitations greater than 0.038137
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7125 %
Double Excitation Contribution : 2.2875 %
||T1||/||T2|| : 6.5357
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 | | 0.979203 |
+-----------------------------------------------------------------------------+
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.040405 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.049622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030249
*******************************************************************************
--------------------------
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 0.6262037895 17.0398719108
2 1.2334354383 33.5634856089
3 1.6988873833 46.2290773167
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.065724632698931
@@ 3 2 -197.458492983966920
@@ 3 3 -196.993041038926378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3118 %
Double Excitation Contribution (+/-): 0.1652 % / 0.5231 %
||T1||/||T2|| : 12.0125
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 | | 0.967800 |
| 5 7 | 2 1 | 15 | | -0.228380 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020113 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.023561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9324 %
Double Excitation Contribution (+/-): 0.2324 % / 0.8353 %
||T1||/||T2|| : 9.6262
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 | | 0.216216 |
| 5 7 | 2 1 | 15 | | 0.959239 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.021334 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.023009 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.028697 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.021719 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.021813 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.020849 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.020672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3527 %
Double Excitation Contribution (+/-): 0.1407 % / 0.5066 %
||T1||/||T2|| : 12.3889
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 | | 0.962681 |
+-----------------------------------------------------------------------------+
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.022205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016091
*******************************************************************************
--------------------------
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 1.4426366741 39.2561408134
2 1.4469945296 39.3747240940
3 1.5340513985 41.7436620011
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.249291748168702
@@ 4 2 -197.244933892659702
@@ 4 3 -197.157877023782390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 39.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1762 %
Double Excitation Contribution : 1.8238 %
||T1||/||T2|| : 7.3370
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 | | -0.687218 |
| 7 6 | 1 1 | 8 | | 0.687218 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011417 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005588 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005780 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009939 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009939 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005653 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005653 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006479 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006479 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011417 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009939 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009939 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012759 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011726 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011726 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005588 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005780 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005653 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005653 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006479 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006479 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011726 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012759 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011726 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007643 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005550 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007643 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007531 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005550 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007643 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007643 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007531 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007531 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007531 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006299 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006858 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006299 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006858 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007723 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023251 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018455 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023251 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006299 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.013874 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013560 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010314 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005616 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006588 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007723 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.011875 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007723 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006299 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010314 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005616 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006588 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.011875 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007723 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023251 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.013874 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018455 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023251 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013560 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007137 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007161 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007434 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007434 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006766 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006334 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006334 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007137 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007161 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007434 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006334 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006766 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007434 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006334 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007475 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007475 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007475 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007475 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.015160 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012394 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.014888 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.018335 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009248 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023200 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009369 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006407 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013489 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.022619 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011234 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.022619 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013489 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.014888 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011234 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009369 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006407 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013489 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.018335 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009248 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.015160 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.023200 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012394 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013489 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009261 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007169 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.005956 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008817 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008365 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.019802 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009261 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016386 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007169 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008817 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006522 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.019802 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016386 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008817 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008365 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008817 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.005956 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198168
Printed all double excitations greater than 0.005402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7382 %
Double Excitation Contribution : 9.2618 %
||T1||/||T2|| : 3.1300
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 | | 0.665231 |
| 7 6 | 1 1 | 8 | | 0.665231 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.239186 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.083576 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.083576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.190513
Printed all double excitations greater than 0.060866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9107 %
Double Excitation Contribution : 91.0893 %
||T1||/||T2|| : 0.3128
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 | | 0.203766 |
| 7 6 | 1 1 | 8 | | 0.203766 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.872227 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.226354 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.226354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.059701
Printed all double excitations greater than 0.190881
*******************************************************************************
--------------------------
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 1.3990288216 38.0695107851
2 1.4320377717 38.9677300097
3 1.4990109982 40.7901642077
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.292899600645342
@@ 4 2 -197.259890650507572
@@ 4 3 -197.192917424008073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.0695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4969 %
Double Excitation Contribution (+/-): 0.1212 % / 0.3819 %
||T1||/||T2|| : 14.0628
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 | | 0.679926 |
| 7 6 | 1 1 | 8 | | 0.679926 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005480 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003801 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004203 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006026 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.002919 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006246 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004957 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004697 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004389 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002850 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003262 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005480 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004697 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004389 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004957 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007074 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003011 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003966 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005760 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003801 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004203 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006026 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.002919 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006246 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002850 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003262 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005760 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007074 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003011 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003966 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003734 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003734 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003704 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004056 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003704 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003635 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004141 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.003962 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004141 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003635 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.003962 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011362 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009263 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005159 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007269 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003110 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007559 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006158 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006716 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003521 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005215 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003090 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003419 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006068 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003813 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003110 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003521 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005215 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003090 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003419 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006068 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003813 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007269 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007559 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006158 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009263 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011362 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005159 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006716 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004250 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003466 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003649 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003158 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004250 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003466 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003649 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003158 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003645 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003213 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003645 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.007881 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.006831 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006024 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003576 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006994 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007687 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004196 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009370 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010944 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004275 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003084 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.003991 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011331 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005460 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011331 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006636 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003576 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006994 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005460 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004275 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003084 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006636 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007687 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004196 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.007881 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.006831 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009370 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010944 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006024 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.003991 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003599 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003038 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.004642 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003618 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.003927 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.008557 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003599 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006372 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003038 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.008557 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006372 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.004642 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003618 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.003927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.002837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4879 %
Double Excitation Contribution (+/-): 0.1557 % / 4.3564 %
||T1||/||T2|| : 4.6003
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 | | 0.678555 |
| 7 6 | 1 1 | 8 | | -0.678555 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.176648 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.057067 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.057067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.4274 %
Double Excitation Contribution (+/-): 0.2551 % / 54.3175 %
||T1||/||T2|| : 0.9124
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 | | 0.460612 |
| 7 6 | 1 1 | 8 | | -0.460612 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.678337 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.172644 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.172644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.134800
Printed all double excitations greater than 0.147747
*******************************************************************************
--------------------------
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 1.1780170492 32.0554745320
2 1.2663056555 34.4579297190
3 1.3801427529 37.5555947137
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.513911373023063
@@ 5 2 -197.425622766736183
@@ 5 3 -197.311785669336558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3915 %
Double Excitation Contribution : 2.6085 %
||T1||/||T2|| : 6.1103
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 | | 0.941512 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.039522 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.042710 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.038351 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.070375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.197374
Printed all double excitations greater than 0.032302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9902 %
Double Excitation Contribution : 2.0098 %
||T1||/||T2|| : 6.9826
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 | | -0.697423 |
| 3 7 | 1 1 | 24 | | 0.697423 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.044206 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.044206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3606 %
Double Excitation Contribution : 2.6394 %
||T1||/||T2|| : 6.0735
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 | | 0.645742 |
| 3 7 | 1 1 | 24 | | 0.645742 |
| 5 1 | 1 2 | 7 | | -0.249156 |
| 5 1 | 2 2 | 8 | | -0.225892 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042774 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032493
*******************************************************************************
--------------------------
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 1.0718006679 29.1651797698
2 1.1655825652 31.7171150099
3 1.2225536816 33.2673779480
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.620127754370003
@@ 5 2 -197.526345857043850
@@ 5 3 -197.469374740611954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3476 %
Double Excitation Contribution (+/-): 0.1658 % / 0.4866 %
||T1||/||T2|| : 12.3402
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 | | 0.965708 |
| 5 1 | 2 2 | 8 | | -0.227173 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5191 %
Double Excitation Contribution (+/-): 0.1437 % / 0.3373 %
||T1||/||T2|| : 14.3851
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 | | 0.686920 |
| 3 7 | 1 1 | 24 | | 0.686920 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014275 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.014275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.013870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4046 %
Double Excitation Contribution (+/-): 0.1546 % / 0.4408 %
||T1||/||T2|| : 12.9212
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 | | 0.698861 |
| 3 7 | 1 1 | 24 | | -0.698861 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | 0.015470 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015455 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | -0.015470 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.015432
*******************************************************************************
--------------------------
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 1.1696578304 31.8280086173
2 1.2703018967 34.5666729734
3 1.4391960194 39.1625158385
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.522270591830733
@@ 6 2 -197.421626525546884
@@ 6 3 -197.252732402792901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6252 %
Double Excitation Contribution : 4.3748 %
||T1||/||T2|| : 4.6753
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 | | -0.212212 |
| 5 2 | 1 1 | 5 | | 0.935224 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.062117 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.057237 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063014 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.081102 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.052388 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.042069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4041 %
Double Excitation Contribution : 2.5959 %
||T1||/||T2|| : 6.1255
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 | | 0.952792 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.051819 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.033989 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041070 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.045486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1911 %
Double Excitation Contribution : 2.8089 %
||T1||/||T2|| : 5.8823
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 | | 0.966917 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.046019 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.033656 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035422 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.041982 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.041752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033519
*******************************************************************************
--------------------------
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 1.1122905520 30.2669655636
2 1.2588723449 34.2556590494
3 1.3897528448 37.8170986155
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.579637870233569
@@ 6 2 -197.433056077299113
@@ 6 3 -197.302175577482473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.1938 % / 0.8396 %
||T1||/||T2|| : 9.7858
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 | | 0.956541 |
| 5 2 | 2 1 | 6 | | -0.223697 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.025659 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031449 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.023717 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.035102 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.026421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2341 %
Double Excitation Contribution (+/-): 0.1736 % / 0.5923 %
||T1||/||T2|| : 11.3825
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 | | 0.980360 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.022480 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.020227 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1863 %
Double Excitation Contribution (+/-): 0.2125 % / 0.6011 %
||T1||/||T2|| : 11.0409
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 | | 0.966257 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.025249 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.018930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018041
*******************************************************************************
--------------------------
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 1.1696578304 31.8280086173
2 1.2703018967 34.5666729734
3 1.4391960194 39.1625158385
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.522270591830761
@@ 7 2 -197.421626525546884
@@ 7 3 -197.252732402792901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6252 %
Double Excitation Contribution : 4.3748 %
||T1||/||T2|| : 4.6753
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 | | -0.212212 |
| 5 3 | 1 1 | 6 | | 0.935224 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.062117 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.057237 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063014 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.081102 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.052388 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.042069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195576
Printed all double excitations greater than 0.041832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4041 %
Double Excitation Contribution : 2.5959 %
||T1||/||T2|| : 6.1255
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 | | 0.952792 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.051819 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.033989 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041070 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.045486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1911 %
Double Excitation Contribution : 2.8089 %
||T1||/||T2|| : 5.8823
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 | | 0.966917 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.046019 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.033656 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035422 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.041982 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.041752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.033519
*******************************************************************************
--------------------------
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 1.1122905520 30.2669655636
2 1.2588723449 34.2556590494
3 1.3897528448 37.8170986155
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.579637870233540
@@ 7 2 -197.433056077299113
@@ 7 3 -197.302175577482473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9665 %
Double Excitation Contribution (+/-): 0.1938 % / 0.8396 %
||T1||/||T2|| : 9.7858
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 | | 0.956541 |
| 5 3 | 2 1 | 7 | | -0.223697 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.025659 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031449 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.023717 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.035102 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.026421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.2557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2341 %
Double Excitation Contribution (+/-): 0.1736 % / 0.5923 %
||T1||/||T2|| : 11.3825
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 | | 0.980360 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.022480 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018544 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.020227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1863 %
Double Excitation Contribution (+/-): 0.2125 % / 0.6011 %
||T1||/||T2|| : 11.0409
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 | | 0.966257 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.025249 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.018930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018041
*******************************************************************************
--------------------------
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 1.2611752720 34.3183248832
2 1.2663056555 34.4579297183
3 1.8480419229 50.2877787990
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.430753150209398
@@ 8 2 -197.425622766762103
@@ 8 3 -196.843886499378328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0669 %
Double Excitation Contribution : 1.9331 %
||T1||/||T2|| : 7.1224
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 | | 0.697030 |
| 3 6 | 1 1 | 8 | | -0.697030 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017137 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017137 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.010509 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.010509 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007150 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010612 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010612 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.007823 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.007823 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007150 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.017583 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.025357 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.025357 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016891 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.016891 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.016789 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.016789 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.017583 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016631 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012810 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.006498 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012810 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016631 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.006498 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013223 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013223 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.005976 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.005976 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.006928 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.023372 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021432 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.008987 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.006928 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.021432 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.023372 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.007956 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006562 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.007956 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012300 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012300 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006562 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012432 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010362 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012432 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010362 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.008987 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007518 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007518 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.007827 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.015956 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.008448 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006098 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.008921 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011502 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009821 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005839 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009821 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011803 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010776 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011803 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007203 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006475 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007583 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007815 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006227 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007815 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006227 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.006908 |
| 5 5 2 7 | 3 1 1 1 | 7 14 | 529 | 0.005570 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007828 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008215 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007828 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009007 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.008828 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.008876 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009007 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006675 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006429 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006675 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006429 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.007827 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.015956 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.008921 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.008448 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006098 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011502 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005839 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009821 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009821 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.010776 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011803 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011803 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007203 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007815 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006227 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006475 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007583 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007815 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006227 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006908 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008215 |
| 5 5 3 6 | 1 3 1 1 | 6 15 | 908 | -0.005570 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007828 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007828 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006675 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.008828 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.008876 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006675 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006429 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009007 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009007 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006429 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.020886 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015006 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015148 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.006928 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.016946 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006754 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006627 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005889 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010280 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.007956 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006928 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006627 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005889 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010280 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007956 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015148 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.016946 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015006 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.020886 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.005561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9902 %
Double Excitation Contribution : 2.0098 %
||T1||/||T2|| : 6.9826
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 | | 0.697423 |
| 3 6 | 1 1 | 8 | | 0.697422 |
+-----------------------------------------------------------------------------+
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.028396 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.028396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4327 %
Double Excitation Contribution : 96.5673 %
||T1||/||T2|| : 0.1885
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 | | 0.130058 |
| 7 2 | 1 1 | 3 | | -0.130062 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.639998 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.639997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.037055
Printed all double excitations greater than 0.196537
*******************************************************************************
--------------------------
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 1.2225536058 33.2673758835
2 1.2612559600 34.3205205137
3 1.8531777042 50.4275305174
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.469374816479018
@@ 8 2 -197.430672462269484
@@ 8 3 -196.838750718069548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4046 %
Double Excitation Contribution (+/-): 0.1546 % / 0.4409 %
||T1||/||T2|| : 12.9209
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 | | 0.698861 |
| 3 6 | 1 1 | 8 | | 0.698861 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008376 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008376 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004107 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004800 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004107 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.004800 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003550 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005159 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005159 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003675 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003675 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003550 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.006704 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008202 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012531 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012531 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007334 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007624 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007334 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.007624 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008195 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008195 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.006704 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008202 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008054 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.005925 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003420 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003367 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003575 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.005925 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008054 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003367 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006615 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006615 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003230 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003230 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011173 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007292 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003439 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004273 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007292 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003426 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011173 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007329 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004839 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.004839 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.009880 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.007329 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006156 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004565 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005030 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004853 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006156 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004565 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005030 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004273 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003265 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003265 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004542 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004085 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.009233 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007182 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.003797 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003366 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010892 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004028 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005584 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004913 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005582 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004620 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005851 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008540 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.003830 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004075 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003540 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003776 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003909 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003146 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003370 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003654 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004022 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003952 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.004296 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004239 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005281 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004485 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003278 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003213 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004542 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004085 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009233 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003366 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010892 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.007182 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004028 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.003797 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005584 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005582 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004620 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004913 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008540 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.003830 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004075 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005851 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003540 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003909 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003146 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003776 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003370 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004022 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003952 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003654 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.004296 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004239 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003278 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004485 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003213 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003575 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003420 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011621 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003426 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007768 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004853 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.009880 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007127 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003466 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004707 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003439 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003290 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003486 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005396 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003973 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003466 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003486 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005396 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003973 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007127 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004707 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007768 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011621 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3006 %
Double Excitation Contribution (+/-): 0.1897 % / 0.5096 %
||T1||/||T2|| : 11.9159
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 | | 0.701272 |
| 3 6 | 1 1 | 8 | | -0.701272 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008486 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008486 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004503 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005247 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004503 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005247 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003646 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005211 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005211 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003992 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003992 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003646 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007001 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008816 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012881 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012881 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007938 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008347 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007938 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008347 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.008535 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008535 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007001 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.008816 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008519 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006212 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003364 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003627 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003773 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006212 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008519 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003627 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007018 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007018 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003552 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003552 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003500 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013887 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007736 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004200 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004931 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003500 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007736 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004272 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013887 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004003 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.008179 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004003 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010924 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008179 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006318 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.004972 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.004941 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005023 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006318 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004972 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.004941 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004931 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003535 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003535 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004475 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004126 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.009567 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.005598 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.003459 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003364 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011113 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003402 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003590 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005811 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004884 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005714 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004884 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004290 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009404 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004036 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004290 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003583 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003893 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003837 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003824 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003837 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.008660 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.008203 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.004737 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.004591 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009821 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008238 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005217 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004339 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004475 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004126 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.009567 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003364 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011113 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.005598 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.003402 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.003459 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003590 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005811 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005714 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004884 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004884 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009404 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004036 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004290 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004290 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003583 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003893 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.003824 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003837 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003837 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.008203 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008238 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.004591 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004339 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003773 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003364 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012189 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004272 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010687 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005023 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010924 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006186 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003500 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004536 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004200 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003531 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005488 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004003 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003500 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003531 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005488 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004003 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006186 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004536 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010687 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 50.4275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9175 %
Double Excitation Contribution (+/-): 0.3321 % / 77.7504 %
||T1||/||T2|| : 0.5298
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 | | 0.330152 |
| 7 2 | 1 1 | 3 | | 0.330152 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.573501 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.573501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.093632
Printed all double excitations greater than 0.176729
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 : -198.6919284222356907
Iter. 1: Coupled cluster CC3 energy : -198.6958297423298632
Iter. 2: Coupled cluster CC3 energy : -198.6957424629918876
Iter. 3: Coupled cluster CC3 energy : -198.6957972904594385
Iter. 4: Coupled cluster CC3 energy : -198.6957979664333891
Iter. 5: Coupled cluster CC3 energy : -198.6957967223547143
Iter. 6: Coupled cluster CC3 energy : -198.6957967827404730
Iter. 7: Coupled cluster CC3 energy : -198.6957967856323535
CC3 energy converged to within 0.10D-07 is -198.695796785632
Final 2-norm of the CC vector function: 8.75609606D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6919284222
Total CC3 energy: -198.6957967856
+--------------------------------------------+
! 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= 1.534051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3760551830 37.4443662790
2 1.3815433390 37.5937066014
3 1.4620906061 39.7855092316
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.319741602621974
@@ 1 2 -197.314253446589248
@@ 1 3 -197.233706179559476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.3547 %
Double Excitation Contribution : 55.6453 %
||T1||/||T2|| : 0.8928
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 | | 0.620212 |
| 6 6 | 1 1 | 21 | | -0.148886 |
| 7 7 | 1 1 | 23 | | -0.148886 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.449660 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.228221 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.449660 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.228221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.133199
Printed all double excitations greater than 0.149192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.9791 %
Double Excitation Contribution : 85.0209 %
||T1||/||T2|| : 0.4197
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 | | 0.271658 |
| 7 7 | 1 1 | 23 | | -0.271658 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.566189 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.292591 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.566189 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.292591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.077406
Printed all double excitations greater than 0.184414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1175 %
Double Excitation Contribution : 6.8825 %
||T1||/||T2|| : 3.6783
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 | | -0.671318 |
| 7 7 | 1 1 | 23 | | 0.671318 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.147333 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.147333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192995
Printed all double excitations greater than 0.052469
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= 1.462091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.377289 37.477930
2 1.383313 37.641852
3 1.462276 39.790549
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= 1.462276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.377286 37.477872
2 1.383309 37.641741
3 1.462275 39.790538
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.233521363604012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.4779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9714 %
Double Excitation Contribution : 55.0286 %
||T1||/||T2|| : 0.9040
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 | | 0.624508 |
| 6 6 | 1 1 | 21 | | -0.149932 |
| 7 7 | 1 1 | 23 | | -0.149932 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.446769 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.227178 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.446769 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.227178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.134121
Printed all double excitations greater than 0.148363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6568 %
Double Excitation Contribution : 84.3432 %
||T1||/||T2|| : 0.4309
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 | | 0.277707 |
| 7 7 | 1 1 | 23 | | -0.277707 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.563476 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.292018 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.563476 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.292018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.079137
Printed all double excitations greater than 0.183677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8789 %
Double Excitation Contribution : 7.1211 %
||T1||/||T2|| : 3.6115
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 | | -0.670446 |
| 7 7 | 1 1 | 23 | | 0.670446 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.150601 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.150601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053371
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= 1.383309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.378582 37.513129
2 1.385180 37.692673
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= 1.385180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.378561 37.512565
2 1.385144 37.691692
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.310652538733990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6299 %
Double Excitation Contribution : 54.3701 %
||T1||/||T2|| : 0.9161
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 | | 0.629106 |
| 6 6 | 1 1 | 21 | | -0.150951 |
| 7 7 | 1 1 | 23 | | -0.150951 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.443676 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.226032 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.443676 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.226032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.135100
Printed all double excitations greater than 0.147472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4215 %
Double Excitation Contribution : 83.5785 %
||T1||/||T2|| : 0.4433
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 | | 0.284388 |
| 7 7 | 1 1 | 23 | | -0.284388 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.560424 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.291342 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.560424 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.291342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.081047
Printed all double excitations greater than 0.182843
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.378561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.378653 37.515058
Converged root to diff. -0.000092 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.317143734611648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6599 %
Double Excitation Contribution : 54.3401 %
||T1||/||T2|| : 0.9167
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 | | 0.629349 |
| 6 6 | 1 1 | 21 | | -0.150928 |
| 7 7 | 1 1 | 23 | | -0.150928 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.443535 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.225972 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.443535 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.225972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.135144
Printed all double excitations greater than 0.147431
--------------------------
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= 1.429211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3110067365 35.6743080075
2 1.3995021157 38.0823897718
3 1.4311336274 38.9431269911
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.384790049177070
@@ 1 2 -197.296294669975225
@@ 1 3 -197.264663158228501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5651 %
Double Excitation Contribution (+/-): 0.1559 % / 0.2789 %
||T1||/||T2|| : 15.1314
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 | | 0.222777 |
| 3 3 | 1 1 | 13 | | 0.222777 |
| 5 5 | 1 1 | 15 | | 0.442603 |
| 6 6 | 1 1 | 21 | | 0.579099 |
| 7 7 | 1 1 | 23 | | 0.579099 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 |
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002641 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 |
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002641 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 |
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 |
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 |
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 |
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 |
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 |
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 |
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 |
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.002638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4086 %
||T1||/||T2|| : 13.5559
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 | | 0.678406 |
| 7 7 | 1 1 | 23 | | -0.678406 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8827 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9086 %
||T1||/||T2|| : 9.4076
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 | | 0.848097 |
| 5 5 | 2 1 | 16 | | -0.206138 |
| 6 6 | 1 1 | 21 | | -0.311838 |
| 7 7 | 1 1 | 23 | | -0.311838 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026497 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.022272 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.022272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021140
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= 1.431134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.311008 35.674337
2 1.399503 38.082415
3 1.431135 38.943176
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.264661340114998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5651 %
Double Excitation Contribution (+/-): 0.1559 % / 0.2789 %
||T1||/||T2|| : 15.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.222777 |
| 3 3 | 1 1 | 13 | | 0.222777 |
| 5 5 | 1 1 | 15 | | 0.442600 |
| 6 6 | 1 1 | 21 | | 0.579100 |
| 7 7 | 1 1 | 23 | | 0.579100 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 |
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002640 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 |
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002640 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 |
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 |
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 |
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 |
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 |
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 |
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 |
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 |
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.002638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4086 %
||T1||/||T2|| : 13.5559
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 | | 0.678406 |
| 7 7 | 1 1 | 23 | | -0.678406 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8827 %
Double Excitation Contribution (+/-): 0.2087 % / 0.9086 %
||T1||/||T2|| : 9.4076
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 | | 0.848098 |
| 5 5 | 2 1 | 16 | | -0.206138 |
| 6 6 | 1 1 | 21 | | -0.311836 |
| 7 7 | 1 1 | 23 | | -0.311836 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026497 |
| 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.022272 |
| 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.022272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021140
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= 1.399503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.310991 35.673868
2 1.399488 38.081997
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.296309095205942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5651 %
Double Excitation Contribution (+/-): 0.1559 % / 0.2789 %
||T1||/||T2|| : 15.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.222777 |
| 3 3 | 1 1 | 13 | | 0.222777 |
| 5 5 | 1 1 | 15 | | 0.442600 |
| 6 6 | 1 1 | 21 | | 0.579100 |
| 7 7 | 1 1 | 23 | | 0.579100 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002767 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003079 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004117 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006643 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002688 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004678 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002655 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004102 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003646 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004678 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002655 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004102 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003646 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003844 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004477 |
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002640 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003071 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004768 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003520 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007098 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003401 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004477 |
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002640 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007098 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003401 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003071 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004768 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003520 |
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002915 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004236 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007117 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003464 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004345 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004236 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007117 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003464 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004345 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012626 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003471 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011969 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002843 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006117 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003504 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003388 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004096 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002754 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002754 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003546 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003546 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003758 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003758 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003471 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011969 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002843 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006117 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003504 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003388 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002754 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004096 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002754 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003546 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003546 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003758 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003758 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004159 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004159 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007256 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004163 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007645 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012184 |
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002650 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004411 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002727 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003005 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009695 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006446 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010242 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004411 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002727 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003005 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009695 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006446 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010242 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003074 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006957 |
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003286 |
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004402 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006595 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007576 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006595 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007576 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006841 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004436 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009467 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004857 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007414 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003898 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004436 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007414 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003898 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009467 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004857 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003589 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002790 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003760 |
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004007 |
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004007 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002790 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004007 |
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003760 |
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.002638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4588 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4086 %
||T1||/||T2|| : 13.5559
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 | | 0.678406 |
| 7 7 | 1 1 | 23 | | -0.678406 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014714
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.310991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.310975 35.673431
Converged root to diff. 0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.384822284992907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5659 %
Double Excitation Contribution (+/-): 0.1556 % / 0.2785 %
||T1||/||T2|| : 15.1442
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 | | 0.222735 |
| 3 3 | 1 1 | 13 | | 0.222735 |
| 5 5 | 1 1 | 15 | | 0.442635 |
| 6 6 | 1 1 | 21 | | 0.579108 |
| 7 7 | 1 1 | 23 | | 0.579108 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 2 1 1 1 | 16 1 | (-) 121 | 0.002765 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (+) 126 | 0.003077 |
| 5 1 5 1 | 2 1 1 2 | 16 6 | (-) 126 | -0.004113 |
| 5 1 5 1 | 1 2 1 2 | 15 7 | (-) 112 | 0.006635 |
| 5 1 5 1 | 2 2 1 2 | 16 7 | (+) 127 | -0.002756 |
| 5 1 5 1 | 2 4 1 2 | 16 9 | (+) 129 | 0.002687 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (+) 216 | 0.004677 |
| 6 1 6 1 | 1 1 1 2 | 21 6 | (-) 216 | -0.002654 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (+) 217 | -0.004099 |
| 6 1 6 1 | 1 2 1 2 | 21 7 | (-) 217 | 0.003642 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (+) 259 | 0.004677 |
| 7 1 7 1 | 1 1 1 2 | 23 6 | (-) 259 | -0.002654 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (+) 260 | -0.004099 |
| 7 1 7 1 | 1 2 1 2 | 23 7 | (-) 260 | 0.003642 |
| 3 2 3 2 | 1 1 1 1 | 13 11 | (+) 89 | -0.003851 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (+) 131 | -0.004846 |
| 5 2 5 2 | 2 1 1 1 | 16 11 | (-) 131 | 0.004471 |
| 5 2 5 2 | 1 2 1 1 | 15 12 | (-) 117 | -0.002638 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (+) 221 | -0.003069 |
| 6 2 6 2 | 1 1 1 1 | 21 11 | (-) 221 | 0.004761 |
| 6 2 6 2 | 1 2 1 1 | 21 12 | (+) 222 | -0.003519 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (+) 264 | -0.007094 |
| 7 2 7 2 | 1 1 1 1 | 23 11 | (-) 264 | 0.003394 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (+) 133 | -0.004846 |
| 5 3 5 3 | 2 1 1 1 | 16 13 | (-) 133 | 0.004471 |
| 5 3 5 3 | 1 2 1 1 | 15 14 | (-) 119 | -0.002638 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (+) 223 | -0.007094 |
| 6 3 6 3 | 1 1 1 1 | 21 13 | (-) 223 | 0.003394 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (+) 266 | -0.003069 |
| 7 3 7 3 | 1 1 1 1 | 23 13 | (-) 266 | 0.004761 |
| 7 3 7 3 | 1 2 1 1 | 23 14 | (+) 267 | -0.003519 |
| 5 5 5 5 | 3 1 1 1 | 17 15 | (-) 151 | 0.002913 |
| 6 5 6 5 | 1 1 1 1 | 21 15 | (+) 225 | -0.004230 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (+) 226 | -0.007109 |
| 6 5 6 5 | 1 2 1 1 | 21 16 | (-) 226 | -0.003462 |
| 6 5 6 5 | 1 3 1 1 | 21 17 | (-) 227 | -0.004343 |
| 7 5 7 5 | 1 1 1 1 | 23 15 | (+) 268 | -0.004230 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (+) 269 | -0.007109 |
| 7 5 7 5 | 1 2 1 1 | 23 16 | (-) 269 | -0.003462 |
| 7 5 7 5 | 1 3 1 1 | 23 17 | (-) 270 | -0.004343 |
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | -0.012616 |
| 6 2 5 1 | 1 2 1 2 | 11 4 | (-) 359 | -0.003470 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | 0.011946 |
| 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.002835 |
| 5 2 6 1 | 2 1 1 2 | 14 3 | (+) 394 | -0.006109 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (+) 382 | -0.003501 |
| 5 2 6 1 | 1 2 1 2 | 13 4 | (-) 382 | -0.003386 |
| 6 1 5 2 | 1 2 1 1 | 11 6 | (+) 361 | 0.004090 |
| 6 1 5 2 | 1 3 1 1 | 11 7 | (-) 362 | 0.002919 |
| 5 1 6 2 | 1 3 1 1 | 13 7 | (-) 385 | 0.002753 |
| 6 4 5 3 | 1 1 1 1 | 11 10 | (-) 365 | -0.002919 |
| 5 4 6 3 | 1 1 1 1 | 13 10 | (-) 388 | -0.002753 |
| 5 6 6 5 | 4 1 1 1 | 16 11 | (-) 431 | -0.003545 |
| 8 6 7 5 | 1 1 1 1 | 19 11 | (-) 482 | 0.003545 |
| 5 5 6 6 | 3 1 1 1 | 15 13 | (-) 418 | 0.002763 |
| 5 5 6 6 | 4 1 1 1 | 16 13 | (-) 433 | -0.003757 |
| 8 5 7 6 | 1 1 1 1 | 19 13 | (-) 484 | 0.003757 |
| 7 3 5 1 | 1 2 1 2 | 11 4 | (-) 549 | -0.003470 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.011946 |
| 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.002835 |
| 5 3 7 1 | 2 1 1 2 | 15 3 | (+) 598 | -0.006109 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (+) 585 | -0.003501 |
| 5 3 7 1 | 1 2 1 2 | 14 4 | (-) 585 | -0.003386 |
| 7 4 5 2 | 1 1 1 1 | 11 5 | (-) 550 | -0.002919 |
| 5 4 7 2 | 1 1 1 1 | 14 5 | (-) 586 | -0.002753 |
| 7 1 5 3 | 1 2 1 1 | 11 7 | (+) 552 | 0.004090 |
| 7 1 5 3 | 1 3 1 1 | 11 8 | (-) 553 | -0.002919 |
| 5 1 7 3 | 1 3 1 1 | 14 8 | (-) 589 | -0.002753 |
| 8 7 6 5 | 1 1 1 1 | 13 11 | (-) 579 | 0.003545 |
| 5 7 7 5 | 4 1 1 1 | 17 11 | (-) 637 | 0.003545 |
| 5 8 7 6 | 1 1 1 1 | 14 13 | (-) 594 | -0.003757 |
| 5 5 7 7 | 3 1 1 1 | 16 14 | (-) 624 | 0.002763 |
| 5 5 7 7 | 4 1 1 1 | 17 14 | (-) 640 | 0.003757 |
| 6 3 7 2 | 1 1 1 1 | 10 3 | (+) 728 | 0.004156 |
| 6 3 7 2 | 1 2 1 1 | 10 4 | (+) 729 | -0.002822 |
| 7 2 6 3 | 1 1 1 1 | 8 5 | (+) 713 | 0.004156 |
| 7 2 6 3 | 1 2 1 1 | 8 6 | (+) 714 | -0.002822 |
| 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.007250 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (+) 775 | -0.004159 |
| 5 5 1 1 | 2 1 2 1 | 8 1 | (-) 775 | -0.007641 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.012174 |
| 5 5 1 1 | 3 1 2 2 | 9 7 | (-) 789 | 0.002649 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 825 | -0.004405 |
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 825 | 0.002722 |
| 6 5 2 1 | 1 2 1 1 | 13 2 | (-) 826 | -0.003004 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 831 | -0.009687 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (+) 832 | -0.006438 |
| 6 5 2 1 | 1 2 1 2 | 13 8 | (-) 832 | 0.010235 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (+) 852 | -0.004405 |
| 7 5 3 1 | 1 1 1 1 | 15 1 | (-) 852 | 0.002722 |
| 7 5 3 1 | 1 2 1 1 | 15 2 | (-) 853 | -0.003004 |
| 7 5 3 1 | 1 1 1 2 | 15 7 | (-) 858 | -0.009687 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (+) 859 | -0.006438 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | (-) 859 | 0.010235 |
| 1 5 5 1 | 2 1 1 1 | 18 1 | (-) 900 | -0.003071 |
| 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.006953 |
| 1 5 5 1 | 1 2 1 2 | 17 8 | (-) 890 | -0.003284 |
| 1 5 5 1 | 2 2 1 2 | 18 8 | (-) 907 | 0.004399 |
| 2 5 6 1 | 1 1 1 1 | 22 1 | (-) 978 | -0.006586 |
| 2 5 6 1 | 2 1 1 2 | 23 7 | (-) 1006 | 0.007572 |
| 3 5 7 1 | 1 1 1 1 | 24 1 | (-) 1023 | -0.006586 |
| 3 5 7 1 | 2 1 1 2 | 25 7 | (-) 1053 | 0.007572 |
| 7 6 3 2 | 1 1 1 1 | 15 13 | (+) 864 | -0.006833 |
| 1 6 5 2 | 2 1 1 1 | 18 13 | (-) 912 | -0.004431 |
| 2 6 6 2 | 1 1 1 1 | 22 13 | (-) 990 | -0.009454 |
| 2 6 6 2 | 2 1 1 1 | 23 13 | (-) 1012 | 0.004854 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | (-) 1035 | -0.007402 |
| 3 6 7 2 | 2 1 1 1 | 25 13 | (-) 1059 | 0.003896 |
| 1 7 5 3 | 2 1 1 1 | 18 15 | (-) 914 | -0.004431 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | (-) 992 | -0.007402 |
| 2 7 6 3 | 2 1 1 1 | 23 15 | (-) 1014 | 0.003896 |
| 3 7 7 3 | 1 1 1 1 | 24 15 | (-) 1037 | -0.009454 |
| 3 7 7 3 | 2 1 1 1 | 25 15 | (-) 1061 | 0.004854 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | (+) 1044 | 0.003567 |
| 2 6 5 1 | 2 1 1 2 | 13 3 | (-) 1152 | 0.002789 |
| 1 6 6 1 | 3 1 1 1 | 16 1 | (-) 1192 | -0.002980 |
| 4 6 7 1 | 1 1 1 1 | 19 1 | (-) 1243 | 0.002980 |
| 1 5 6 2 | 2 1 1 1 | 15 5 | (-) 1181 | -0.003756 |
| 1 5 6 2 | 3 1 1 1 | 16 5 | (-) 1196 | -0.004005 |
| 4 5 7 2 | 1 1 1 1 | 19 5 | (-) 1247 | 0.004005 |
| 3 7 5 1 | 2 1 1 2 | 13 3 | (-) 1342 | 0.002789 |
| 4 7 6 1 | 1 1 1 1 | 14 1 | (-) 1353 | 0.002980 |
| 1 7 7 1 | 3 1 1 1 | 17 1 | (-) 1398 | 0.002980 |
| 4 5 6 3 | 1 1 1 1 | 14 6 | (-) 1358 | 0.004005 |
| 1 5 7 3 | 2 1 1 1 | 16 6 | (-) 1387 | -0.003756 |
| 1 5 7 3 | 3 1 1 1 | 17 6 | (-) 1403 | 0.004005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199565
Printed all double excitations greater than 0.002636
*******************************************************************************
--------------------------
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= 1.730224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6971957076 18.9716602683
2 1.2692343625 34.5376238914
3 1.7296283945 47.0655827844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.998601078059579
@@ 2 2 -197.426562423098602
@@ 2 3 -196.966168391086512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5698 %
Double Excitation Contribution : 2.4302 %
||T1||/||T2|| : 6.3363
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 | | 0.966820 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034476 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040144 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038349 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7544 %
Double Excitation Contribution : 4.2456 %
||T1||/||T2|| : 4.7491
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 | | 0.953116 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.047269 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081125 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.061027 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041606 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058389 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4765 %
Double Excitation Contribution : 2.5235 %
||T1||/||T2|| : 6.2151
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 | | 0.977901 |
+-----------------------------------------------------------------------------+
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.044469 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.052072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031771
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= 1.729628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697195 18.971649
2 1.269234 34.537616
3 1.729628 47.065581
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 -196.966168450958463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5698 %
Double Excitation Contribution : 2.4302 %
||T1||/||T2|| : 6.3363
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 | | 0.966821 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034476 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.040144 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038349 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7544 %
Double Excitation Contribution : 4.2456 %
||T1||/||T2|| : 4.7491
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 | | 0.953116 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.047269 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.081125 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.061027 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041606 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058389 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4765 %
Double Excitation Contribution : 2.5235 %
||T1||/||T2|| : 6.2151
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 | | 0.977901 |
+-----------------------------------------------------------------------------+
| 1 7 6 3 | 3 1 1 1 | 16 15 | 947 | 0.044469 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.052072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031771
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= 1.269234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696985 18.965934
2 1.269178 34.536094
Converged root to diff. 0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.426618640520189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5871 %
Double Excitation Contribution : 2.4129 %
||T1||/||T2|| : 6.3596
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 | | 0.967046 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034321 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.039827 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038236 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.041087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197572
Printed all double excitations greater than 0.031067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8153 %
Double Excitation Contribution : 4.1847 %
||T1||/||T2|| : 4.7851
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 | | 0.953701 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | 0.046867 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | -0.080245 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | -0.060273 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.041298 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.057554 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | 0.044297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040913
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696802 18.960943
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696802 18.960941
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.998995007395337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6051 %
Double Excitation Contribution : 2.3949 %
||T1||/||T2|| : 6.3839
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 | | 0.967269 |
+-----------------------------------------------------------------------------+
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | -0.034159 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.039477 |
| 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.038129 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.040940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030951
*******************************************************************************
--------------------------
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= 1.698887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6282744165 17.0962165356
2 1.2343490091 33.5883451357
3 1.6983798860 46.2152676136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.067522369172906
@@ 2 2 -197.461447776537000
@@ 2 3 -196.997416899589098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
||T1||/||T2|| : 11.5209
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 | | 0.966109 |
| 5 6 | 2 1 | 14 | | -0.234002 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017544 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024860 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
||T1||/||T2|| : 8.9170
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 | | 0.225229 |
| 5 6 | 2 1 | 14 | | 0.955440 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024301 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024376 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023795 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032459 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022857 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.027277 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2799 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
||T1||/||T2|| : 11.7416
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 | | 0.962281 |
+-----------------------------------------------------------------------------+
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016972
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= 1.698380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628274 17.096203
2 1.234348 33.588327
3 1.698380 46.215263
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 -196.997417071984472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
||T1||/||T2|| : 11.5209
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 | | 0.966109 |
| 5 6 | 2 1 | 14 | | -0.234001 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017544 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024860 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
||T1||/||T2|| : 8.9170
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 | | 0.225227 |
| 5 6 | 2 1 | 14 | | 0.955440 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024301 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024376 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023795 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032459 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022857 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.027277 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2799 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
||T1||/||T2|| : 11.7416
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 | | 0.962281 |
+-----------------------------------------------------------------------------+
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016972
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= 1.234348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628079 17.090911
2 1.234249 33.585624
Converged root to diff. 0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.461547760827642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2576 %
Double Excitation Contribution (+/-): 0.1769 % / 0.5655 %
||T1||/||T2|| : 11.5626
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 | | 0.966308 |
| 5 6 | 2 1 | 14 | | -0.233307 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017439 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024742 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.021065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7750 %
Double Excitation Contribution (+/-): 0.2627 % / 0.9623 %
||T1||/||T2|| : 8.9796
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 | | 0.224005 |
| 5 6 | 2 1 | 14 | | 0.955888 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | (-) 294 | -0.024051 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.024068 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | -0.023469 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | 0.032079 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | (-) 299 | 0.022710 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.026859 |
| 5 1 2 5 | 5 2 1 1 | 9 18 | (-) 997 | -0.022205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022136
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627906 17.086180
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627905 17.086177
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.067891300503902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2634 %
Double Excitation Contribution (+/-): 0.1757 % / 0.5609 %
||T1||/||T2|| : 11.6086
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 | | 0.966513 |
| 5 6 | 2 1 | 14 | | -0.232599 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | 0.017304 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.024605 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.020980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017165
*******************************************************************************
--------------------------
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= 1.730224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6971957076 18.9716602683
2 1.2692343625 34.5376238914
3 1.7296283945 47.0655827844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.998601078059551
@@ 3 2 -197.426562423098602
@@ 3 3 -196.966168391086541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5698 %
Double Excitation Contribution : 2.4302 %
||T1||/||T2|| : 6.3363
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 | | 0.966820 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040144 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034476 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038349 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7544 %
Double Excitation Contribution : 4.2456 %
||T1||/||T2|| : 4.7491
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 | | 0.953116 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041606 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058389 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.061027 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081125 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.047269 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4765 %
Double Excitation Contribution : 2.5235 %
||T1||/||T2|| : 6.2151
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 | | 0.977901 |
+-----------------------------------------------------------------------------+
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.044469 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.052072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031771
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= 1.729628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697195 18.971649
2 1.269234 34.537616
3 1.729628 47.065581
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 -196.966168450958520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5698 %
Double Excitation Contribution : 2.4302 %
||T1||/||T2|| : 6.3363
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 | | 0.966821 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.040144 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034476 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038349 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7544 %
Double Excitation Contribution : 4.2456 %
||T1||/||T2|| : 4.7491
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 | | 0.953116 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041606 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058389 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.061027 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.081125 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.047269 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4765 %
Double Excitation Contribution : 2.5235 %
||T1||/||T2|| : 6.2151
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 | | 0.977901 |
+-----------------------------------------------------------------------------+
| 1 7 7 3 | 2 1 1 1 | 16 15 | 947 | 0.044469 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.052072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031771
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= 1.269234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696985 18.965934
2 1.269178 34.536094
Converged root to diff. 0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.426618640520189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5871 %
Double Excitation Contribution : 2.4129 %
||T1||/||T2|| : 6.3596
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 | | 0.967046 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.039827 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034321 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038236 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.041087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197572
Printed all double excitations greater than 0.031067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8153 %
Double Excitation Contribution : 4.1847 %
||T1||/||T2|| : 4.7851
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 | | 0.953701 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.041298 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.057554 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | -0.060273 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | -0.080245 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | 0.046867 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | 0.044297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040913
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696802 18.960943
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696802 18.960941
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.998995007395337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6051 %
Double Excitation Contribution : 2.3949 %
||T1||/||T2|| : 6.3839
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 | | 0.967269 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.039477 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | -0.034159 |
| 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.038129 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.040940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030951
*******************************************************************************
--------------------------
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= 1.698887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6282744165 17.0962165356
2 1.2343490091 33.5883451357
3 1.6983798860 46.2152676136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.067522369172906
@@ 3 2 -197.461447776537000
@@ 3 3 -196.997416899589126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
||T1||/||T2|| : 11.5209
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 | | 0.966109 |
| 5 7 | 2 1 | 15 | | -0.234002 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017544 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021141 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
||T1||/||T2|| : 8.9170
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 | | 0.225229 |
| 5 7 | 2 1 | 15 | | 0.955440 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022857 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.027277 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032459 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024376 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024301 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023795 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2799 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
||T1||/||T2|| : 11.7416
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 | | 0.962281 |
+-----------------------------------------------------------------------------+
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016972
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= 1.698380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628274 17.096203
2 1.234348 33.588327
3 1.698380 46.215263
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 -196.997417071984529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2522 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5697 %
||T1||/||T2|| : 11.5209
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 | | 0.966109 |
| 5 7 | 2 1 | 15 | | -0.234001 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017544 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021141 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7580 %
Double Excitation Contribution (+/-): 0.2661 % / 0.9760 %
||T1||/||T2|| : 8.9170
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 | | 0.225227 |
| 5 7 | 2 1 | 15 | | 0.955440 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022857 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.027277 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032459 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024376 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024301 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023795 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198754
Printed all double excitations greater than 0.022289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2799 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5640 %
||T1||/||T2|| : 11.7416
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 | | 0.962281 |
+-----------------------------------------------------------------------------+
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.016972
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= 1.234348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.628079 17.090911
2 1.234249 33.585624
Converged root to diff. 0.000099 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.461547760827642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2576 %
Double Excitation Contribution (+/-): 0.1769 % / 0.5655 %
||T1||/||T2|| : 11.5626
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 | | 0.966308 |
| 5 7 | 2 1 | 15 | | -0.233307 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017439 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.021065 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.017233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.5856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7750 %
Double Excitation Contribution (+/-): 0.2627 % / 0.9623 %
||T1||/||T2|| : 8.9796
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 | | 0.224005 |
| 5 7 | 2 1 | 15 | | 0.955888 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | (-) 325 | 0.022710 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.026859 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | 0.032079 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.024068 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | (-) 318 | -0.024051 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | 0.023469 |
| 1 1 7 5 | 1 3 1 1 | 15 19 | (-) 1022 | -0.022205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022136
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.628079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627906 17.086180
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.627906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.627905 17.086177
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.067891300503902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2634 %
Double Excitation Contribution (+/-): 0.1757 % / 0.5609 %
||T1||/||T2|| : 11.6086
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 | | 0.966513 |
| 5 7 | 2 1 | 15 | | -0.232599 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | 0.017304 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.020980 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.024605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199262
Printed all double excitations greater than 0.017165
*******************************************************************************
--------------------------
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= 1.534051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3815427264 37.5936899303
2 1.4433798944 39.2763648676
3 1.4620902729 39.7855001645
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.314254059242160
@@ 4 2 -197.252416891228165
@@ 4 3 -197.233706512768464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0349 %
Double Excitation Contribution : 90.9651 %
||T1||/||T2|| : 0.3152
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 | | -0.210981 |
| 7 6 | 1 1 | 8 | | -0.210981 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.879452 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227238 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.060116
Printed all double excitations greater than 0.190751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0423 %
Double Excitation Contribution : 1.9577 %
||T1||/||T2|| : 7.0767
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 | | -0.685578 |
| 7 6 | 1 1 | 8 | | 0.685578 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011578 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005773 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005875 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010063 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010063 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005849 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005849 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006553 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006553 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011578 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010063 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010063 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013624 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011870 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011870 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005773 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005875 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005849 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005849 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006553 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006553 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011870 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013624 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011870 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007889 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006053 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007889 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007617 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006053 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007889 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007889 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007617 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007617 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007617 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006422 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006593 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006422 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006593 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007863 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023844 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018842 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023844 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006422 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014131 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013954 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010172 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005771 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006621 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007863 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012221 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007863 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006422 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010172 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005771 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006621 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012221 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007863 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023844 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014131 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018842 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023844 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013954 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007375 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007303 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007545 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007545 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007036 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006433 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006433 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007375 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007303 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007545 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006433 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007036 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007545 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006433 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007693 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007693 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007693 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007693 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016389 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012713 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015420 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019076 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009448 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024049 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009587 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006406 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013748 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023529 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011456 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023529 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013748 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015420 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011456 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009587 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006406 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013748 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019076 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009448 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016389 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024049 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012713 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013748 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009985 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007228 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006910 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010707 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008569 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022184 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009985 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017504 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007228 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010707 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006650 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022184 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017504 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010707 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008569 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010707 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006910 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.005597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9077 %
Double Excitation Contribution : 11.0923 %
||T1||/||T2|| : 2.8311
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 | | 0.655967 |
| 7 6 | 1 1 | 8 | | 0.655967 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.287910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.188582
Printed all double excitations greater than 0.066610
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= 1.462090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383314 37.641897
2 1.443365 39.275963
3 1.462277 39.790574
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= 1.462277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383310 37.641774
2 1.443365 39.275965
3 1.462276 39.790561
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.233520526991384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4793 %
Double Excitation Contribution : 90.5207 %
||T1||/||T2|| : 0.3236
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 | | -0.216083 |
| 7 6 | 1 1 | 8 | | -0.216083 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.876860 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227216 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.061577
Printed all double excitations greater than 0.190285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0444 %
Double Excitation Contribution : 1.9556 %
||T1||/||T2|| : 7.0806
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 | | -0.685594 |
| 7 6 | 1 1 | 8 | | 0.685594 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011575 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005770 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005873 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010061 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010061 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005847 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005847 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006552 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006552 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011575 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010061 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010061 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013617 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011869 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011869 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005770 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005873 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005847 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005847 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006552 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006552 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011869 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013617 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011869 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007886 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006050 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007886 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007615 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006050 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007886 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007886 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007615 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007615 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007615 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006421 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006595 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006421 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006595 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007862 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023834 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018830 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023834 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006421 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014120 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013952 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010169 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005764 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006620 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007862 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012214 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007862 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006421 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010169 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005764 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006620 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012214 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007862 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023834 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014120 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018830 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023834 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013952 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007371 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007301 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007544 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007544 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007034 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006432 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006432 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007371 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007301 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007544 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006432 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007034 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007544 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006432 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007690 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007690 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007690 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007690 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016376 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012706 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015411 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019059 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009445 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024037 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009585 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006405 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013741 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023511 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011453 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023511 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013741 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015411 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011453 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009585 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006405 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013741 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019059 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009445 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016376 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024037 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012706 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013741 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009972 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007226 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006899 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010684 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008563 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022158 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009972 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017485 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007226 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010684 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006644 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022158 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017485 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010684 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008563 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010684 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006899 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.005594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.7906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5072 %
Double Excitation Contribution : 11.4928 %
||T1||/||T2|| : 2.7751
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 | | 0.654479 |
| 7 6 | 1 1 | 8 | | 0.654479 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.294064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.188156
Printed all double excitations greater than 0.067802
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= 1.443365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.383764 37.654136
2 1.443358 39.275763
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.252439007646217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5979 %
Double Excitation Contribution : 90.4021 %
||T1||/||T2|| : 0.3258
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 | | -0.217434 |
| 7 6 | 1 1 | 8 | | -0.217434 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.876161 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227226 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.061961
Printed all double excitations greater than 0.190160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 39.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0444 %
Double Excitation Contribution : 1.9556 %
||T1||/||T2|| : 7.0806
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 | | -0.685594 |
| 7 6 | 1 1 | 8 | | 0.685594 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011575 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005770 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005873 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.010061 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.010061 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005847 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005847 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006552 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006552 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011575 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.010061 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.010061 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.013617 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011869 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011869 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005770 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005873 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005847 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005847 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006552 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006552 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011869 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.013617 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011869 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007886 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006050 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007886 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007615 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.006050 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007886 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007886 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007615 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007615 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007615 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006421 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006595 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006421 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006595 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007862 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023834 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.018830 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023834 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006421 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.014120 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.013952 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.010169 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | 545 | -0.005764 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006620 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007862 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012214 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007862 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006421 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.010169 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | 593 | 0.005764 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006620 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012214 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007862 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023834 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.014120 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.018830 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023834 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.013952 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | -0.007371 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007301 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.007544 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.007544 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.007034 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.006432 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.006432 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | 0.007371 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007301 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.007544 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.006432 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.007034 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.007544 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.006432 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007690 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007690 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007690 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007690 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.016376 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012706 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.015411 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.019059 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.009445 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.024037 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.009585 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.006405 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013741 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.023511 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.011453 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.023511 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013741 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.015411 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.011453 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.009585 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.006405 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013741 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.019059 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.009445 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.016376 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.024037 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012706 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013741 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.009972 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.007226 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006899 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010684 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.008563 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.022158 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009972 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017485 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.007226 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010684 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.006644 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.022158 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017485 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010684 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.008563 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010684 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006899 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.006644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.005594
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.383764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.385169 37.692366
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.385169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.385136 37.691480
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.310660329416265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9795 %
Double Excitation Contribution : 90.0205 %
||T1||/||T2|| : 0.3330
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 | | -0.221697 |
| 7 6 | 1 1 | 8 | | -0.221697 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.873948 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.227184 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.227184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.063181
Printed all double excitations greater than 0.189758
*******************************************************************************
--------------------------
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= 1.499011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3394690845 36.4488078959
2 1.3995142083 38.0827188285
3 1.4483027141 39.4103216054
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.356327701123917
@@ 4 2 -197.296282577364195
@@ 4 3 -197.247494071542690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5987 %
Double Excitation Contribution (+/-): 0.2937 % / 83.1075 %
||T1||/||T2|| : 0.4461
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 | | -0.285211 |
| 7 6 | 1 1 | 8 | | 0.285211 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.847491 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213949 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.081483
Printed all double excitations greater than 0.182649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4582 %
Double Excitation Contribution (+/-): 0.1328 % / 0.4090 %
||T1||/||T2|| : 13.5489
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 | | 0.678388 |
| 7 6 | 1 1 | 8 | | 0.678388 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005563 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004040 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004425 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006871 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006657 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005015 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004841 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004447 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002953 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005563 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004841 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004447 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005015 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007612 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003191 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004004 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005824 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004040 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004425 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006871 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006657 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002953 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005824 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007612 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003191 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004004 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003861 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003861 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003760 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004127 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003760 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003874 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004500 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004060 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004500 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003874 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004060 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011665 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009462 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005217 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007392 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003165 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008022 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006258 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006925 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005181 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003152 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006234 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003165 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005181 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003152 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006234 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007392 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008022 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006258 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009462 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011665 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005217 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006925 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004395 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003533 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003697 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003200 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004395 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003533 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003697 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003200 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003761 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003299 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003761 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008536 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007361 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006150 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003704 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007217 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007990 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004279 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009757 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011319 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004369 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004074 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011776 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005562 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011776 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006737 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003704 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007217 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005562 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004369 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006737 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007990 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004279 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008536 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007361 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009757 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011319 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006150 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004074 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003924 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005558 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003710 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004376 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009506 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003924 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006802 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009506 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006802 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005558 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003710 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0816 %
Double Excitation Contribution (+/-): 0.1719 % / 1.7465 %
||T1||/||T2|| : 7.1502
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 | | 0.684620 |
| 7 6 | 1 1 | 8 | | -0.684620 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.107700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027702
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= 1.448303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.340872 36.486990
2 1.399507 38.082513
3 1.448376 39.412320
Converged root to diff. -0.000073 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.247420632510369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0296 %
Double Excitation Contribution (+/-): 0.2931 % / 82.6773 %
||T1||/||T2|| : 0.4530
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 | | -0.288867 |
| 7 6 | 1 1 | 8 | | 0.288867 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.845039 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213743 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.082534
Printed all double excitations greater than 0.182176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4087 %
||T1||/||T2|| : 13.5542
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 | | 0.678397 |
| 7 6 | 1 1 | 8 | | 0.678397 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005562 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004037 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004424 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006864 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006653 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005014 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004839 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004446 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002953 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005562 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004839 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004446 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005014 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007610 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003190 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004003 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005823 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004037 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004424 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006864 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006653 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002953 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005823 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007610 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003190 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004003 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003860 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003860 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003759 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004126 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003759 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003871 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004495 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004059 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004495 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003871 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004059 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011662 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009458 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005216 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007389 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003164 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008015 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006254 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006925 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005181 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003150 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006231 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003164 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005181 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003150 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006231 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007389 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008015 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006254 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009458 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011662 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005216 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006925 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004394 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003532 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003697 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003199 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004394 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003532 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003697 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003199 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003760 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003298 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003760 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008531 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007358 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006148 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003703 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007214 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007985 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004279 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009753 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011315 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004368 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004072 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011771 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005561 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011771 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006735 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003703 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007214 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005561 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004368 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006735 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007985 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004279 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008531 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007358 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009753 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011315 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006148 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004072 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003920 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005550 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003708 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004373 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009497 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003920 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006796 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009497 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006796 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005550 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003708 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.4123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0489 %
Double Excitation Contribution (+/-): 0.1718 % / 1.7793 %
||T1||/||T2|| : 7.0889
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 | | 0.684502 |
| 7 6 | 1 1 | 8 | | -0.684502 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.109080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027937
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= 1.399507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.342190 36.522856
2 1.399500 38.082328
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.296296930095053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4499 %
Double Excitation Contribution (+/-): 0.2922 % / 82.2578 %
||T1||/||T2|| : 0.4598
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 | | -0.292399 |
| 7 6 | 1 1 | 8 | | 0.292399 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.842641 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213553 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.083546
Printed all double excitations greater than 0.181714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4591 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4084 %
||T1||/||T2|| : 13.5598
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 | | 0.678407 |
| 7 6 | 1 1 | 8 | | 0.678407 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005561 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.004035 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004422 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | 0.006854 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.003008 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.006649 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005014 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004837 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004446 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | -0.002952 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.003312 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005561 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004837 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004446 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005014 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.007606 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003189 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.004003 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005823 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.004035 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004422 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.006854 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.003008 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.006649 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | -0.002952 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | 0.003312 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005823 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.007606 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003189 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.004003 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | -0.003859 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | -0.003859 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | 0.003759 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | 0.004126 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | 0.003759 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.003869 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004489 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004059 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004489 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.003869 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004059 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011657 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009453 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005216 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.007385 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003164 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008008 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006251 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.006923 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003389 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.005180 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (-) 545 | 0.003148 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003433 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006229 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003164 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003389 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.005180 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (-) 593 | 0.003148 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003433 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006229 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.007385 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008008 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006251 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009453 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011657 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005216 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.006923 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.004392 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003532 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003696 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003199 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.004392 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003532 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003696 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003199 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | -0.003759 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | -0.003298 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | -0.003759 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.008525 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.007353 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006146 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003702 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.007212 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007980 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004278 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009749 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011312 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.004367 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003079 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.004071 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011765 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.005561 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011765 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.006733 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003702 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.007212 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.005561 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.004367 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003079 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.006733 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007980 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004278 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.008525 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.007353 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009749 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.011312 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006146 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.004071 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003917 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.003060 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.005540 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.003708 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004369 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.009486 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.003917 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.006791 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.003060 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.009486 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.006791 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.005540 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.003708 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.342190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.343699 36.563914
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.343699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.343666 36.563015
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.352130682654547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 36.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9456 %
Double Excitation Contribution (+/-): 0.2913 % / 81.7631 %
||T1||/||T2|| : 0.4677
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 | | -0.296502 |
| 7 6 | 1 1 | 8 | | 0.296502 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.839823 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.213292 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.213292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.084724
Printed all double excitations greater than 0.181168
*******************************************************************************
--------------------------
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= 1.380143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1795787377 32.0979702376
2 1.2668745187 34.4734092745
3 1.3806714895 37.5699823687
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.516218047928220
@@ 5 2 -197.428922266919955
@@ 5 3 -197.315125296124876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1122 %
Double Excitation Contribution : 2.8878 %
||T1||/||T2|| : 5.7990
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 | | 0.940893 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041679 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047316 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041208 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7897 %
Double Excitation Contribution : 2.2103 %
||T1||/||T2|| : 6.6515
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 | | -0.696432 |
| 3 7 | 1 1 | 24 | | 0.696432 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045861 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9965 %
Double Excitation Contribution : 3.0035 %
||T1||/||T2|| : 5.6828
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 | | 0.644627 |
| 3 7 | 1 1 | 24 | | 0.644627 |
| 5 1 | 1 2 | 7 | | -0.253292 |
| 5 1 | 2 2 | 8 | | -0.220964 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045131 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034661
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= 1.380671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.179579 32.097978
2 1.266875 34.473414
3 1.380672 37.569990
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 -197.315125008267643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1122 %
Double Excitation Contribution : 2.8878 %
||T1||/||T2|| : 5.7990
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 | | 0.940893 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041679 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047316 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041208 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7897 %
Double Excitation Contribution : 2.2103 %
||T1||/||T2|| : 6.6515
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 | | -0.696432 |
| 3 7 | 1 1 | 24 | | 0.696432 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045861 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9965 %
Double Excitation Contribution : 3.0035 %
||T1||/||T2|| : 5.6828
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 | | 0.644627 |
| 3 7 | 1 1 | 24 | | 0.644627 |
| 5 1 | 1 2 | 7 | | -0.253293 |
| 5 1 | 2 2 | 8 | | -0.220964 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.045131 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.196974
Printed all double excitations greater than 0.034661
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= 1.266875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.179543 32.096999
2 1.266858 34.472971
Converged root to diff. 0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.428938384793270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1182 %
Double Excitation Contribution : 2.8818 %
||T1||/||T2|| : 5.8052
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 | | 0.940925 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041633 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047230 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041151 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197097
Printed all double excitations greater than 0.033952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7945 %
Double Excitation Contribution : 2.2055 %
||T1||/||T2|| : 6.6588
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 | | -0.696454 |
| 3 7 | 1 1 | 24 | | 0.696454 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | 0.045809 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.045809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.029702
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.179543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.179518 32.096315
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.516278861939696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1227 %
Double Excitation Contribution : 2.8773 %
||T1||/||T2|| : 5.8099
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 | | 0.940947 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.041603 |
| 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.047161 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.041107 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.074696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033925
*******************************************************************************
--------------------------
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= 1.222554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0731035315 29.2006324922
2 1.1663658250 31.7384285942
3 1.2229692776 33.2786868911
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.622693254150590
@@ 5 2 -197.529430960605140
@@ 5 3 -197.472827507984334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2957 %
Double Excitation Contribution (+/-): 0.1782 % / 0.5261 %
||T1||/||T2|| : 11.8741
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 | | 0.964276 |
| 5 1 | 2 2 | 8 | | -0.231177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4725 %
Double Excitation Contribution (+/-): 0.1555 % / 0.3720 %
||T1||/||T2|| : 13.7328
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 | | 0.686324 |
| 3 7 | 1 1 | 24 | | 0.686324 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015047 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3459 %
Double Excitation Contribution (+/-): 0.1712 % / 0.4829 %
||T1||/||T2|| : 12.3243
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 | | 0.698281 |
| 3 7 | 1 1 | 24 | | -0.698281 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016331 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016175
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= 1.222969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.073104 29.200639
2 1.166366 31.738434
3 1.222969 33.278693
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 -197.472827289828160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2957 %
Double Excitation Contribution (+/-): 0.1782 % / 0.5261 %
||T1||/||T2|| : 11.8741
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 | | 0.964276 |
| 5 1 | 2 2 | 8 | | -0.231177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4725 %
Double Excitation Contribution (+/-): 0.1555 % / 0.3720 %
||T1||/||T2|| : 13.7328
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 | | 0.686324 |
| 3 7 | 1 1 | 24 | | 0.686324 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015047 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3459 %
Double Excitation Contribution (+/-): 0.1712 % / 0.4829 %
||T1||/||T2|| : 12.3243
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 | | 0.698281 |
| 3 7 | 1 1 | 24 | | -0.698281 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016331 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016175
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= 1.166366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.073097 29.200441
2 1.166356 31.738160
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.529440843731351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2963 %
Double Excitation Contribution (+/-): 0.1780 % / 0.5257 %
||T1||/||T2|| : 11.8787
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 | | 0.964286 |
| 5 1 | 2 2 | 8 | | -0.231148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4730 %
Double Excitation Contribution (+/-): 0.1553 % / 0.3717 %
||T1||/||T2|| : 13.7386
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 | | 0.686329 |
| 3 7 | 1 1 | 24 | | 0.686329 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015039 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | 0.015039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014519
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.073097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.073085 29.200134
Converged root to diff. 0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.622711565623149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.2001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2972 %
Double Excitation Contribution (+/-): 0.1778 % / 0.5250 %
||T1||/||T2|| : 11.8866
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 | | 0.964309 |
| 5 1 | 2 2 | 8 | | -0.231076 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.017953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016766
*******************************************************************************
--------------------------
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= 1.439196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1715487360 31.8794627768
2 1.2722635145 34.6200513084
3 1.4398813617 39.1811649498
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.524248049602505
@@ 6 2 -197.423533271167003
@@ 6 3 -197.255915423939626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8894 %
Double Excitation Contribution : 5.1106 %
||T1||/||T2|| : 4.3090
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 | | -0.207876 |
| 5 2 | 1 1 | 5 | | 0.931382 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066129 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.068066 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068587 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090922 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058842 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0019 %
Double Excitation Contribution : 2.9981 %
||T1||/||T2|| : 5.6881
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 | | 0.950828 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064467 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035438 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043436 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7532 %
Double Excitation Contribution : 3.2468 %
||T1||/||T2|| : 5.4589
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 | | 0.964339 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.059139 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.036647 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.038203 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044253 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.043623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
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= 1.439881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171549 31.879474
2 1.272264 34.620064
3 1.439882 39.181173
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 -197.255915124976042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8894 %
Double Excitation Contribution : 5.1106 %
||T1||/||T2|| : 4.3090
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 | | -0.207877 |
| 5 2 | 1 1 | 5 | | 0.931382 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066129 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.068066 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068587 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090922 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058842 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0019 %
Double Excitation Contribution : 2.9981 %
||T1||/||T2|| : 5.6881
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 | | 0.950828 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064467 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035438 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043436 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7532 %
Double Excitation Contribution : 3.2468 %
||T1||/||T2|| : 5.4589
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 | | 0.964339 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.059139 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | -0.036647 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.038203 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.044253 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | -0.043623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
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= 1.272264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171484 31.877709
2 1.272188 34.617998
Converged root to diff. 0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.423608739400549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9131 %
Double Excitation Contribution : 5.0869 %
||T1||/||T2|| : 4.3195
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 | | -0.207982 |
| 5 2 | 1 1 | 5 | | 0.931515 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.066022 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.067755 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068446 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090575 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058590 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194847
Printed all double excitations greater than 0.045108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0165 %
Double Excitation Contribution : 2.9835 %
||T1||/||T2|| : 5.7024
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 | | 0.950902 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.064005 |
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.035404 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.043351 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | -0.046877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034546
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.171484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171447 31.876692
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.524349880615063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9266 %
Double Excitation Contribution : 5.0734 %
||T1||/||T2|| : 4.3256
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 | | -0.208002 |
| 5 2 | 1 1 | 5 | | 0.931601 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.065955 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.067597 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.068363 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.090380 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.058457 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.046209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045049
*******************************************************************************
--------------------------
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= 1.389753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1145132894 30.3274493237
2 1.2609575691 34.3124008852
3 1.3904578034 37.8362815172
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.581283496280662
@@ 6 2 -197.434839216535352
@@ 6 3 -197.305338982189596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
||T1||/||T2|| : 9.1013
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 | | 0.955277 |
| 5 2 | 2 1 | 6 | | -0.229331 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031262 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034526 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024924 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039184 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
||T1||/||T2|| : 10.6542
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 | | 0.980193 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028922 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021107 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0476 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
||T1||/||T2|| : 10.1980
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 | | 0.965126 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033672 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019518
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= 1.390458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114514 30.327473
2 1.260958 34.312421
3 1.390458 37.836297
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.305338407807909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
||T1||/||T2|| : 9.1013
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 | | 0.955277 |
| 5 2 | 2 1 | 6 | | -0.229331 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031262 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034526 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024924 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039184 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
||T1||/||T2|| : 10.6542
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 | | 0.980193 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028921 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021107 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0476 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
||T1||/||T2|| : 10.1980
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 | | 0.965126 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033672 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | 0.019814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019518
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= 1.260958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114457 30.325924
2 1.260898 34.310776
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.434898923667816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.2129 % / 0.9757 %
||T1||/||T2|| : 9.1179
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 | | 0.955311 |
| 5 2 | 2 1 | 6 | | -0.229203 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.031124 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034462 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024895 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.039074 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1297 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6787 %
||T1||/||T2|| : 10.6723
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 | | 0.980201 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.028755 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | 0.021077 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.019110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018658
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.114457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114401 30.324404
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.581395414677161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.2123 % / 0.9716 %
||T1||/||T2|| : 9.1361
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 | | 0.955368 |
| 5 2 | 2 1 | 6 | | -0.229044 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.030979 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034388 |
| 7 4 3 3 | 2 1 1 1 | 16 10 | (-) 241 | -0.024862 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.038950 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.029365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
*******************************************************************************
--------------------------
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= 1.439196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1715487360 31.8794627768
2 1.2722635145 34.6200513084
3 1.4398813617 39.1811649498
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.524248049602477
@@ 7 2 -197.423533271167003
@@ 7 3 -197.255915423939626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8894 %
Double Excitation Contribution : 5.1106 %
||T1||/||T2|| : 4.3090
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 | | -0.207876 |
| 5 3 | 1 1 | 6 | | 0.931382 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066129 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.068066 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068587 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090922 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058842 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0019 %
Double Excitation Contribution : 2.9981 %
||T1||/||T2|| : 5.6881
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 | | 0.950828 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064467 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035438 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043436 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7532 %
Double Excitation Contribution : 3.2468 %
||T1||/||T2|| : 5.4589
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 | | 0.964339 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.059139 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.036647 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.038203 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044253 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.043623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
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= 1.439881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171549 31.879474
2 1.272264 34.620064
3 1.439882 39.181173
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 -197.255915124976042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8894 %
Double Excitation Contribution : 5.1106 %
||T1||/||T2|| : 4.3090
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 | | -0.207877 |
| 5 3 | 1 1 | 6 | | 0.931382 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066129 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.068066 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068587 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090922 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058842 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194822
Printed all double excitations greater than 0.045213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0019 %
Double Excitation Contribution : 2.9981 %
||T1||/||T2|| : 5.6881
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 | | 0.950828 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064467 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035438 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043436 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 39.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7532 %
Double Excitation Contribution : 3.2468 %
||T1||/||T2|| : 5.4589
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 | | 0.964339 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.059139 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | -0.036647 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.038203 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.044253 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | -0.043623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036038
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= 1.272264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171484 31.877709
2 1.272188 34.617998
Converged root to diff. 0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.423608739400549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9131 %
Double Excitation Contribution : 5.0869 %
||T1||/||T2|| : 4.3195
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 | | -0.207982 |
| 5 3 | 1 1 | 6 | | 0.931515 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.066022 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.067755 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068446 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090575 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058590 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194847
Printed all double excitations greater than 0.045108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0165 %
Double Excitation Contribution : 2.9835 %
||T1||/||T2|| : 5.7024
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 | | 0.950902 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.064005 |
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.035404 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.043351 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | -0.046877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034546
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.171484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.171447 31.876692
Converged root to diff. 0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.524349880615063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9266 %
Double Excitation Contribution : 5.0734 %
||T1||/||T2|| : 4.3256
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 | | -0.208002 |
| 5 3 | 1 1 | 6 | | 0.931601 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.065955 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.067597 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.068363 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.090380 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.058457 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.046209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194861
Printed all double excitations greater than 0.045049
*******************************************************************************
--------------------------
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= 1.389753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1145132894 30.3274493237
2 1.2609575691 34.3124008852
3 1.3904578034 37.8362815172
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.581283496280633
@@ 7 2 -197.434839216535352
@@ 7 3 -197.305338982189596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
||T1||/||T2|| : 9.1013
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 | | 0.955277 |
| 5 3 | 2 1 | 7 | | -0.229331 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031262 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034526 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024924 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039184 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
||T1||/||T2|| : 10.6542
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 | | 0.980193 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028922 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019134 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0476 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
||T1||/||T2|| : 10.1980
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 | | 0.965126 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033672 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019518
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= 1.390458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114514 30.327473
2 1.260958 34.312421
3 1.390458 37.836297
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.305338407807909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.2135 % / 0.9793 %
||T1||/||T2|| : 9.1013
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 | | 0.955277 |
| 5 3 | 2 1 | 7 | | -0.229331 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031262 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034526 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024924 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039184 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1267 %
Double Excitation Contribution (+/-): 0.1922 % / 0.6811 %
||T1||/||T2|| : 10.6542
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 | | 0.980193 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028921 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019134 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0476 %
Double Excitation Contribution (+/-): 0.2405 % / 0.7119 %
||T1||/||T2|| : 10.1980
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 | | 0.965126 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033672 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | 0.019814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019518
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= 1.260958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114457 30.325924
2 1.260898 34.310776
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.434898923667816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8114 %
Double Excitation Contribution (+/-): 0.2129 % / 0.9757 %
||T1||/||T2|| : 9.1179
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 | | 0.955311 |
| 5 3 | 2 1 | 7 | | -0.229203 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.031124 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034462 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024895 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.039074 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1297 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6787 %
||T1||/||T2|| : 10.6723
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 | | 0.980201 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.028755 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.019110 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | 0.021077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018658
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.114457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114401 30.324404
Converged root to diff. 0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.581395414677161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8161 %
Double Excitation Contribution (+/-): 0.2123 % / 0.9716 %
||T1||/||T2|| : 9.1361
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 | | 0.955368 |
| 5 3 | 2 1 | 7 | | -0.229044 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.030979 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034388 |
| 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 280 | -0.024862 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.038950 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.029365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198813
Printed all double excitations greater than 0.021761
*******************************************************************************
--------------------------
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= 1.848042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2617926682 34.3351250880
2 1.2669616785 34.4757810117
3 1.7416396957 47.3924269160
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.434004117422802
@@ 8 2 -197.428835107177889
@@ 8 3 -196.954157089894494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8590 %
Double Excitation Contribution : 2.1410 %
||T1||/||T2|| : 6.7608
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 | | 0.695968 |
| 3 6 | 1 1 | 8 | | -0.695968 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017815 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017815 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011339 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011339 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007157 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010864 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010864 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008015 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008015 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007157 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019535 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026515 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026515 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.018025 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018025 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018498 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018498 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019535 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016943 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013065 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005899 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007199 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013065 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016943 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007199 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005899 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013642 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013642 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006533 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006533 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007076 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024598 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022393 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009294 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007076 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022393 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024598 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008123 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008095 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008123 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013983 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013983 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008095 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012753 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010691 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012753 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010691 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009294 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007768 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007768 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008139 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.020302 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.010066 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006565 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010531 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011693 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009963 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006105 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009963 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011973 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011655 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011973 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007360 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006763 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007761 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007958 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006342 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007958 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006342 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007467 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007939 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008824 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007939 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009146 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010802 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010712 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009146 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.007006 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006543 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.007006 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006543 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008139 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.020302 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010531 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.010066 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006565 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011693 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006105 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009963 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009963 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011655 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011973 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011973 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007360 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007958 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006342 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006763 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007761 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007958 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006342 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007467 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008824 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007939 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007939 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.007006 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010802 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010712 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.007006 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006543 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009146 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009146 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006543 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021316 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015467 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015427 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007076 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017673 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006513 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006958 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005891 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010615 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008123 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007076 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006958 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005891 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010615 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008123 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015427 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017673 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015467 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021316 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.005853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7671 %
Double Excitation Contribution : 2.2329 %
||T1||/||T2|| : 6.6170
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 | | 0.696328 |
| 3 6 | 1 1 | 8 | | 0.696328 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017645 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017645 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011692 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011692 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007230 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010710 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010710 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008291 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008291 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007230 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.020020 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026768 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026768 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018647 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018647 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018730 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018730 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.020020 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017641 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013456 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007503 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013456 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017641 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007503 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014241 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014241 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006734 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006734 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029742 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023366 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010309 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023366 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029742 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.009083 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007851 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007851 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.009083 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012870 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010250 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012870 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010250 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010309 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007958 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007958 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008305 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012920 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007607 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006479 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007756 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007006 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011524 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009837 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009793 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008508 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011080 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011833 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007207 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007099 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007651 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007921 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006266 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007765 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007773 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007633 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009097 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.019102 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010280 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018474 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009190 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006083 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006745 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006437 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008305 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012920 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007756 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007607 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006479 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007006 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011524 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009793 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009837 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011080 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011833 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008508 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007207 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007099 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007651 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007921 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006266 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007773 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007633 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007765 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006745 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.019102 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018474 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006083 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010280 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009190 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006437 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009097 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022066 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021507 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013351 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007032 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017574 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006233 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007101 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010792 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008047 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007032 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007101 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010792 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008047 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013351 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017574 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021507 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022066 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.005977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.3924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9165 %
Double Excitation Contribution : 99.0835 %
||T1||/||T2|| : 0.0962
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 | | 0.020082 |
| 3 6 | 1 1 | 8 | | -0.020082 |
| 6 3 | 1 1 | 5 | | 0.063830 |
| 7 2 | 1 1 | 3 | | -0.063830 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.654528 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.654528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.019147
Printed all double excitations greater than 0.199081
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= 1.741640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.261769 34.334469
2 1.266939 34.475158
3 1.743655 47.447261
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= 1.743655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.261769 34.334495
2 1.266940 34.475182
3 1.743618 47.446246
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.952179279011460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8639 %
Double Excitation Contribution : 2.1361 %
||T1||/||T2|| : 6.7686
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 | | 0.695992 |
| 3 6 | 1 1 | 8 | | -0.695992 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017802 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017802 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011324 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011324 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010863 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010863 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008013 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008013 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019489 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026493 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026493 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.018002 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018002 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018463 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018463 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019489 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016935 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013057 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005884 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007187 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013057 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016935 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007187 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005884 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013632 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013632 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006521 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006521 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007074 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024565 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022364 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009290 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007074 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022364 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024565 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008120 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008060 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008120 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013943 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013943 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008060 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012749 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010687 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012749 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010687 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009290 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007764 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007764 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008134 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.020212 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.010039 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006560 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010499 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011690 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009962 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006099 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009962 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011971 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011634 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011971 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007358 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006759 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007759 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007956 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006340 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007956 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006340 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007454 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007938 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008812 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007938 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009145 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010772 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010664 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009145 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.007001 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006542 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.007001 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006542 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008134 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.020212 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010499 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.010039 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006560 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011690 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006099 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009962 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009962 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011634 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011971 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011971 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007358 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007956 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006340 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006759 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007759 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007956 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006340 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007454 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008812 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007938 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007938 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.007001 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010772 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010664 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.007001 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006542 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009145 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009145 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006542 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021296 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015447 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015413 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007074 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017648 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006515 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006948 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010605 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008120 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007074 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006948 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010605 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008120 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015413 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017648 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015447 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021296 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.005846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7726 %
Double Excitation Contribution : 2.2274 %
||T1||/||T2|| : 6.6253
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 | | 0.696353 |
| 3 6 | 1 1 | 8 | | 0.696353 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017634 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017634 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011677 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011677 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007232 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010710 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010710 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008290 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008290 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007232 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019966 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026744 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026744 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018623 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018623 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018690 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018690 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.019966 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017633 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013449 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007489 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013449 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017633 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007489 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014231 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014231 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006723 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006723 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029704 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023334 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010306 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023334 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029704 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.009039 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007811 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007811 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.009039 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012867 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010248 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012867 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010248 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010306 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007955 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007955 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008301 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012845 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007580 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006473 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007727 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007005 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011522 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009836 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009791 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008507 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011052 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011831 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007204 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007094 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007648 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007919 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006263 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007764 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007758 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007631 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009095 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.019031 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010263 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018411 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009179 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006081 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006742 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006435 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008301 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012845 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007727 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007580 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006473 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007005 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011522 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009791 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009836 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011052 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011831 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008507 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007204 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007094 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007648 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007919 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006263 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007758 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007631 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007764 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006742 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.019031 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018411 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006081 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010263 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009179 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006435 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009095 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.022043 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021481 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013342 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007030 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017550 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006233 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007091 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010783 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008045 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007030 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007091 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010783 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008045 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013342 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017550 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021481 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022043 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.005970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9325 %
Double Excitation Contribution : 99.0675 %
||T1||/||T2|| : 0.0970
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 | | 0.019965 |
| 3 6 | 1 1 | 8 | | -0.019965 |
| 6 3 | 1 1 | 5 | | 0.064487 |
| 7 2 | 1 1 | 3 | | -0.064487 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.654230 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.654230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.019313
Printed all double excitations greater than 0.199065
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= 1.266940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.261690 34.332324
2 1.266858 34.472962
Converged root to diff. 0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.428938704896012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8832 %
Double Excitation Contribution : 2.1168 %
||T1||/||T2|| : 6.8000
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 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017753 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017753 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011267 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011267 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010853 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010853 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008006 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008006 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019311 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026405 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026405 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017920 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017920 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018322 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018322 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019311 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016899 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013027 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005824 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007135 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013027 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016899 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007135 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005824 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013594 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013594 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006482 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006482 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007066 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024437 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022257 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009272 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007066 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022257 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024437 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008111 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007923 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008111 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013790 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013790 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.007923 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012728 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010665 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012728 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010665 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009272 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007750 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007750 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008111 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.019871 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009925 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006529 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010385 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011678 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009953 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006078 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009953 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011961 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011550 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011961 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007348 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006740 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007751 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007948 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006333 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007948 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006333 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007405 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007935 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008762 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007935 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009140 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010541 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010464 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009140 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006982 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006536 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006982 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006536 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008111 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.019871 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010385 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.009925 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006529 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011678 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006078 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009953 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009953 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011550 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011961 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011961 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007348 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007948 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006333 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006740 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007751 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007948 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006333 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007405 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008762 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007935 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007935 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006982 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010541 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010464 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006982 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006536 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009140 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009140 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006536 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021220 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015372 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015353 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007066 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017552 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006539 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006905 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010569 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008111 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007066 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006905 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010569 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008111 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015353 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017552 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015372 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021220 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.005820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.4730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7945 %
Double Excitation Contribution : 2.2055 %
||T1||/||T2|| : 6.6590
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 | | 0.696454 |
| 3 6 | 1 1 | 8 | | 0.696454 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.017592 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017592 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | 0.011618 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011618 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007232 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.010703 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010703 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | -0.008283 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008283 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007232 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019781 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.026655 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026655 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.018542 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.018542 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.018542 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018542 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.019781 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | -0.017600 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013422 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007433 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | -0.013422 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.017600 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007433 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014195 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014195 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | 0.006682 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006682 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.029562 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.023212 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010288 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.023212 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.029562 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.008888 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.007671 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.007671 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008888 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.012846 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010231 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012846 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010231 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | -0.010288 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | -0.007944 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007944 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.008279 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.012499 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.007459 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006432 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.007597 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.007003 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011509 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009827 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009781 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008503 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010968 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011820 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007194 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007071 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007635 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007910 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006257 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007756 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | -0.007704 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007623 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.009083 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.018716 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | -0.010189 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.018092 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.009110 |
| 1 5 6 7 | 1 4 1 1 | 14 17 | 593 | -0.006069 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006726 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006430 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008279 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.012499 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007597 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.007459 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | -0.006432 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.007003 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011509 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009781 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009827 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010968 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011820 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008503 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007194 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.007071 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007635 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007910 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006257 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.007704 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007623 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007756 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006726 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.018716 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.018092 |
| 3 5 5 6 | 2 6 1 1 | 13 18 | 972 | -0.006069 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.010189 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.009110 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006430 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009083 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | -0.021965 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021390 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | -0.013303 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007023 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017461 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.006260 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007048 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005949 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.010748 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008036 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007023 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007048 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005949 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010748 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008036 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.013303 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017461 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021390 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021965 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197782
Printed all double excitations greater than 0.005940
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.261690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.261688 34.332271
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 -197.434108991444475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 34.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8832 %
Double Excitation Contribution : 2.1168 %
||T1||/||T2|| : 6.8000
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 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.017753 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.017753 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.011267 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.011267 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007159 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | -0.010853 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.010853 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008006 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008006 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | -0.007159 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.019311 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | 0.026405 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.026405 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017920 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017920 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | -0.018322 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.018322 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.019311 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016899 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013027 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | -0.005824 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007135 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013027 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016899 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | -0.007135 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005824 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | 0.013594 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013594 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006482 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006482 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | 0.007066 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | 0.024437 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.022257 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009272 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | -0.007066 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | 0.022257 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024437 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | -0.008111 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007923 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | 0.008111 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.013790 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.013790 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.007923 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | -0.012728 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | -0.010665 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.012728 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010665 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009272 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.007750 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.007750 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | 0.008111 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.019871 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | -0.009925 |
| 1 4 6 2 | 3 1 1 1 | 16 5 | 367 | -0.006529 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.010385 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011678 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009953 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006078 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009953 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.011961 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011550 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011961 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | -0.007348 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | 0.006740 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | 0.007751 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | 0.007948 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | 0.006333 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | -0.007948 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | -0.006333 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | 0.007405 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | 0.007935 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008762 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | 0.007935 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | 0.009140 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010541 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | -0.010464 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | 0.009140 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | 0.006982 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | -0.006536 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006982 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006536 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.008111 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.019871 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | 0.010385 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | 0.009925 |
| 1 1 7 2 | 1 2 1 1 | 15 6 | 746 | 0.006529 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | -0.011678 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006078 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | 0.009953 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | -0.009953 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | 0.011550 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | 0.011961 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | -0.011961 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007348 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | 0.007948 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.006333 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006740 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007751 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007948 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006333 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.007405 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008762 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007935 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007935 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | 0.006982 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.010541 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010464 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | 0.006982 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | -0.006536 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.009140 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.009140 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | -0.006536 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.021220 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | 0.015372 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015353 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | 0.007066 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | 0.017552 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | 0.006539 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | 0.006905 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | -0.005890 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | 0.010569 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | 0.008111 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.007066 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006905 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005890 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.010569 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.008111 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015353 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017552 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015372 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.021220 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.006539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.005820
*******************************************************************************
--------------------------
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= 1.853178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2230694784 33.2814134913
2 1.2618815804 34.3375445124
3 1.7486532892 47.5832765032
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.472727307266865
@@ 8 2 -197.433915205208820
@@ 8 3 -196.947143496402418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.1735 % / 0.4888 %
||T1||/||T2|| : 12.2467
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 | | 0.698212 |
| 3 6 | 1 1 | 8 | | 0.698212 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008689 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008689 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004375 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005198 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004375 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005198 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003554 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005285 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005285 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003768 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003768 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003554 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007614 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009092 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013099 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013099 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007857 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008133 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007857 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008133 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.009028 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009028 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007614 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009092 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008224 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006063 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003655 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003674 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003919 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006063 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008224 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003674 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006814 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006814 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003511 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003511 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011732 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007657 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003583 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004426 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007657 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003756 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011732 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008242 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005523 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005523 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010685 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008242 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006306 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004707 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005183 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004932 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006306 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004707 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005183 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004426 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003369 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003369 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004722 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004268 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010206 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008902 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004466 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003424 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011492 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004688 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005686 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004986 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005803 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004701 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005931 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009335 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004088 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004131 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003619 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003901 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003980 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003624 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003735 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004326 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004046 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005145 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005082 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005392 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004593 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003432 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003280 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004722 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004268 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010206 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003424 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011492 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008902 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004688 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004466 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005686 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005803 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004701 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004986 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009335 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004088 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004131 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005931 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003619 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003980 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003901 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003624 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004326 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004046 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003735 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005145 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005082 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003432 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004593 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003280 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003919 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003655 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011952 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003756 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008033 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004932 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010685 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007237 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003540 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004931 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003583 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003634 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005553 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004049 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003540 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003634 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005553 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004049 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007237 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004931 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008033 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2061 %
Double Excitation Contribution (+/-): 0.2203 % / 0.5735 %
||T1||/||T2|| : 11.1789
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 | | 0.700602 |
| 3 6 | 1 1 | 8 | | -0.700602 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008797 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008797 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004806 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005682 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004806 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005682 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003650 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005334 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005334 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004095 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004095 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003650 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007973 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009793 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013491 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013491 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008498 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008903 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008498 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008903 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009424 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009424 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007973 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009793 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008691 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006365 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003607 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003950 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004169 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006365 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008691 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003950 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007217 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007217 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003846 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003846 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003580 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014559 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008252 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004375 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005111 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003580 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008252 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004678 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014559 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004088 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009185 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004088 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011830 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009185 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006481 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005135 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005077 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005109 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006481 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005135 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005077 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005111 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003643 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003643 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004633 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004315 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010587 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007412 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004161 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011749 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004142 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003602 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005908 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004952 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005957 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004952 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004333 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010273 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004307 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004333 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003671 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003979 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003884 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004193 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003884 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010450 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009960 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005318 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005105 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011775 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.010086 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005809 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004875 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004633 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004315 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010587 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011749 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007412 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004142 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004161 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003602 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005908 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005957 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004952 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004952 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010273 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004307 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004333 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004333 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003671 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003979 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004193 |
| 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 | -0.009960 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.010086 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005105 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004875 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004169 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003607 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012557 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004677 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011074 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005109 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011830 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006244 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003580 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004767 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004375 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003679 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005653 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004088 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003580 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005653 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004088 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006244 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004767 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011074 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.003564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7304 %
Double Excitation Contribution (+/-): 0.3381 % / 94.9315 %
||T1||/||T2|| : 0.2228
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 | | 0.150097 |
| 7 2 | 1 1 | 3 | | 0.150097 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.640466 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.640466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.043499
Printed all double excitations greater than 0.195212
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= 1.748653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.223050 33.280893
2 1.261861 34.336990
3 1.750610 47.636508
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= 1.750610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.223052 33.280928
2 1.261863 34.337034
3 1.750575 47.635575
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.945221554489734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3391 %
Double Excitation Contribution (+/-): 0.1731 % / 0.4878 %
||T1||/||T2|| : 12.2601
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 | | 0.698224 |
| 3 6 | 1 1 | 8 | | 0.698224 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008682 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008682 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004368 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005189 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004368 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005189 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003554 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005283 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005283 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003766 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003766 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003554 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007597 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009075 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013087 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013087 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007846 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008121 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007846 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008121 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.009013 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009013 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007597 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.009075 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008219 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006058 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003650 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003668 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003909 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006058 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008219 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003668 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006808 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006808 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003505 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003505 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011717 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007646 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003580 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004422 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007646 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003751 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011717 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008224 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005508 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005508 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010666 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008224 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006302 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004703 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005179 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004930 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006302 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004703 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005179 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004422 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003365 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003365 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004717 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004265 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010190 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008868 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004457 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011480 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004678 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005683 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005796 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004699 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005930 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009322 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004081 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004130 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003618 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003898 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003979 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003619 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003734 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004322 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004044 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005139 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.005071 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005390 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004592 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003431 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003279 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004717 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004265 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010190 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011480 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008868 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004678 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004457 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005683 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005796 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004699 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009322 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004081 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004130 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005930 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003618 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003979 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003898 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003619 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004322 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004044 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003734 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005139 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005071 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003431 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004592 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003279 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003909 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003650 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011943 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003751 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008024 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004930 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010666 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007232 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003539 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004923 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003580 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003629 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005549 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004048 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003539 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003629 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005549 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004048 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007232 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004923 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008024 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2085 %
Double Excitation Contribution (+/-): 0.2196 % / 0.5720 %
||T1||/||T2|| : 11.1954
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 | | 0.700616 |
| 3 6 | 1 1 | 8 | | -0.700616 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008790 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008790 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004800 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005675 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004800 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005675 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003651 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005333 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005333 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004094 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004094 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003651 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007949 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009768 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013479 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013479 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008488 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008891 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008488 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008891 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009405 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009405 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007949 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009768 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008686 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006361 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003601 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003944 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004157 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006361 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008686 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003944 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007211 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007211 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003841 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003841 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003578 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014539 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008236 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004374 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005109 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003578 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008236 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004670 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014539 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004086 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009158 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004086 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011803 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009158 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006479 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005134 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005076 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005109 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006479 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005076 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005109 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003642 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003642 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004629 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004311 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010565 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007383 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004149 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011735 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004130 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003602 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005907 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004951 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005951 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004951 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004333 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010252 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004299 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004333 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003669 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003978 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003883 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004184 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003883 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010407 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009910 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005310 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005093 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011719 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.010048 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005798 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004870 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004629 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004311 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010565 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011735 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007383 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004130 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004149 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003602 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005907 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005951 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004951 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004951 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010252 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004299 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004333 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004333 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003669 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003978 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004184 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003883 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003883 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009910 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.010048 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005093 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004870 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004157 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003601 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012542 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004670 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011060 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005109 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011803 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006240 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003578 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004757 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004374 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003674 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005648 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004086 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003578 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003674 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005648 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004086 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006240 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004757 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011060 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.003559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.6356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8338 %
Double Excitation Contribution (+/-): 0.3377 % / 94.8285 %
||T1||/||T2|| : 0.2254
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 | | 0.151854 |
| 7 2 | 1 1 | 3 | | 0.151854 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.639885 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.639885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.043972
Printed all double excitations greater than 0.195106
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= 1.261863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.222971 33.278728
2 1.261784 34.334881
Converged root to diff. 0.000079 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.434013096010489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3453 %
Double Excitation Contribution (+/-): 0.1713 % / 0.4834 %
||T1||/||T2|| : 12.3182
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 | | 0.698280 |
| 3 6 | 1 1 | 8 | | 0.698280 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008663 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008663 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004354 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005164 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004354 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005164 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003555 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005279 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005279 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003764 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003764 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003555 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007502 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008984 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013045 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013045 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007810 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008086 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007810 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008086 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008938 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008938 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007502 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008984 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008201 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006043 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003634 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003646 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003877 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006043 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008201 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003646 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006792 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006792 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003488 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003488 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011656 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007600 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003574 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004416 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007600 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003728 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011656 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008137 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005443 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005443 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010571 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008137 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006295 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004696 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005171 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004928 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006295 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004696 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005171 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004416 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003362 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003362 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004706 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004252 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010101 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008756 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004414 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011434 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004636 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005677 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004981 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005778 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004695 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005926 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009241 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004051 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004127 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003613 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003892 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003975 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003597 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003730 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004295 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004040 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005046 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004981 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005385 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004586 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003421 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003275 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004706 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004252 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010101 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011434 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008756 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004636 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004414 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005677 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005778 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004695 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004981 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009241 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004051 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004127 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005926 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003613 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003975 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003892 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003597 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004295 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004040 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003730 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005046 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004981 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003421 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004586 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003275 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003877 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003634 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011889 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003728 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007982 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004928 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010571 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007203 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003535 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004886 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003574 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003610 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005533 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004044 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003610 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005533 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004044 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007203 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004886 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007982 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.3349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2180 %
Double Excitation Contribution (+/-): 0.2166 % / 0.5654 %
||T1||/||T2|| : 11.2639
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 | | 0.700677 |
| 3 6 | 1 1 | 8 | | -0.700677 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.008769 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008769 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.004781 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.005644 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004781 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005644 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003651 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005329 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005329 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004090 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.004090 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003651 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007854 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.009674 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.013431 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013431 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008448 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008851 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.008448 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008851 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.009327 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.009327 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.007854 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.009674 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008666 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006344 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003585 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003920 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004119 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006344 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008666 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003920 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007193 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007193 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003822 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003822 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003574 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.014467 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008179 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.004363 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.005098 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003574 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008179 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.004641 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.014467 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004082 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.009064 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004082 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.011703 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.009064 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006468 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005123 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005067 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005105 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006468 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005123 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005067 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005098 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003636 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003636 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004619 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.004297 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.010474 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.007163 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004077 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011686 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004053 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003601 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005900 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004947 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005930 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004947 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004330 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.010171 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004268 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004330 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003663 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003974 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003882 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004151 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003882 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | -0.010213 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.009728 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | 0.005266 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.005056 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.011513 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.009858 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005753 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.004833 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004619 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004297 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010474 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011686 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.007163 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | 0.004053 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | 0.004077 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003601 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005900 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005930 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004947 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004947 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.010171 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004268 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004330 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004330 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003663 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003974 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004151 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003882 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003882 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.009728 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.009858 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | 0.005056 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.004833 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.004119 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003585 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012488 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.004641 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.011007 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005105 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011703 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006220 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003574 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.004719 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004363 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003654 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005630 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004082 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003574 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003654 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005630 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004082 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.006220 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004719 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.011007 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.012488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003537
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.222971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.222968 33.278658
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.472828582026267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 33.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3457 %
Double Excitation Contribution (+/-): 0.1712 % / 0.4831 %
||T1||/||T2|| : 12.3224
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 | | 0.698283 |
| 3 6 | 1 1 | 8 | | 0.698283 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.008659 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.008659 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004351 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.005160 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | 0.004351 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.005160 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003555 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005278 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005278 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.003763 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | -0.003763 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003555 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.007499 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.008981 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.013041 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.013041 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007805 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008081 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | 0.007805 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | 0.008081 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.008935 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.008935 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.007499 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.008981 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008199 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | -0.006041 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003631 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003644 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003872 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006041 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | -0.008199 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003644 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006789 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006789 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003484 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | 0.003484 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.011651 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007596 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | -0.003572 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | -0.004414 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007596 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003727 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011651 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008132 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.005439 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | 0.005439 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | 0.010566 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | 0.008132 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006293 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004695 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005170 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.004927 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006293 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004695 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005170 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.004414 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003361 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | -0.003361 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004704 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.004251 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.010097 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.008746 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | (-) 366 | -0.004411 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003423 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011430 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.004633 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005677 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004980 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005775 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004694 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005926 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009240 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004049 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004127 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003613 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003891 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003975 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003596 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004294 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004039 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005043 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004978 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005384 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004586 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003421 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003275 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004704 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.004251 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.010097 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003423 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011430 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.008746 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.004633 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | (-) 745 | -0.004411 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005677 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005775 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004694 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004980 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.009240 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004049 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004127 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005926 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003613 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003975 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003891 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003596 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | 0.004294 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004039 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.005043 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004978 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003421 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004586 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003275 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | 0.003872 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003631 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.011888 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003727 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007979 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.004927 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010566 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007203 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003534 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.004883 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.003572 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003608 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005531 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.004043 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003534 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003608 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005531 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004043 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | 0.007203 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.004883 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007979 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | 0.011888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.003235
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.3338660161
Total MP2 energy: -198.6828025867
Total CC2 energy: -198.6838037692
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4559996 | 39.61976 | 319554.972 | 98.49 |
| ^1Ag | 2 | 1.4766560 | 40.18185 | 324088.536 | 96.72 |
| ^1Ag | 3 | 1.5908476 | 43.28917 | 349150.688 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.3132162 | 35.73443 | 288217.628 | 99.64 |
| ^3Ag | 2 | 1.4013831 | 38.13357 | 307568.032 | 99.54 |
| ^3Ag | 3 | 1.4375558 | 39.11788 | 315507.032 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6950432 | 18.91309 | 152544.353 | 98.12 |
| ^1B3u | 2 | 1.2729230 | 34.63800 | 279374.310 | 97.35 |
| ^1B3u | 3 | 1.7357894 | 47.23323 | 380961.740 | 98.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6273664 | 17.07151 | 137691.002 | 99.38 |
| ^3B3u | 2 | 1.2388833 | 33.71173 | 271903.453 | 99.13 |
| ^3B3u | 3 | 1.7049071 | 46.39288 | 374183.857 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6950432 | 18.91309 | 152544.353 | 98.12 |
| ^1B2u | 2 | 1.2729230 | 34.63800 | 279374.310 | 97.35 |
| ^1B2u | 3 | 1.7357894 | 47.23323 | 380961.740 | 98.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6273664 | 17.07151 | 137691.002 | 99.38 |
| ^3B2u | 2 | 1.2388833 | 33.71173 | 271903.453 | 99.13 |
| ^3B2u | 3 | 1.7049071 | 46.39288 | 374183.857 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4445043 | 39.30696 | 317032.043 | 98.46 |
| ^1B1g | 2 | 1.4559995 | 39.61976 | 319554.943 | 98.29 |
| ^1B1g | 3 | 1.7693985 | 48.14778 | 388338.085 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.4013838 | 38.13359 | 307568.184 | 99.54 |
| ^3B1g | 2 | 1.4453904 | 39.33107 | 317226.512 | 99.42 |
| ^3B1g | 3 | 1.7450126 | 47.48421 | 382985.992 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1783795 | 32.06534 | 258624.406 | 97.86 |
| ^1B1u | 2 | 1.2677527 | 34.49730 | 278239.547 | 98.34 |
| ^1B1u | 3 | 1.3794305 | 37.53621 | 302750.006 | 97.78 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0744447 | 29.23713 | 235813.350 | 99.42 |
| ^3B1u | 2 | 1.1684820 | 31.79601 | 256452.146 | 99.55 |
| ^3B1u | 3 | 1.2243277 | 33.31565 | 268708.878 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1777341 | 32.04777 | 258482.751 | 97.15 |
| ^1B2g | 2 | 1.2754291 | 34.70619 | 279924.320 | 98.16 |
| ^1B2g | 3 | 1.4432574 | 39.27303 | 316758.392 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1172620 | 30.40224 | 245210.655 | 99.17 |
| ^3B2g | 2 | 1.2644049 | 34.40621 | 277504.791 | 99.40 |
| ^3B2g | 3 | 1.3931482 | 37.90949 | 305760.675 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1777341 | 32.04777 | 258482.751 | 97.15 |
| ^1B3g | 2 | 1.2754291 | 34.70619 | 279924.320 | 98.16 |
| ^1B3g | 3 | 1.4432574 | 39.27303 | 316758.392 | 97.95 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1172620 | 30.40224 | 245210.655 | 99.17 |
| ^3B3g | 2 | 1.2644049 | 34.40621 | 277504.791 | 99.40 |
| ^3B3g | 3 | 1.3931482 | 37.90949 | 305760.675 | 99.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2630116 | 34.36829 | 277199.006 | 98.40 |
| ^1Au | 2 | 1.2677526 | 34.49730 | 278239.532 | 98.34 |
| ^1Au | 3 | 1.9547694 | 53.19198 | 429022.293 | 96.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2243279 | 33.31566 | 268708.915 | 99.45 |
| ^3Au | 2 | 1.2640865 | 34.39754 | 277434.917 | 99.38 |
| ^3Au | 3 | 1.9307849 | 52.53933 | 423758.310 | 98.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.2278041731
2 ^1Ag -197.2071477352
3 ^1Ag -197.0929561680
1 ^3Ag -197.3705876160
2 ^3Ag -197.2824206903
3 ^3Ag -197.2462479436
1 ^1B3u -197.9887605505
2 ^1B3u -197.4108807384
3 ^1B3u -196.9480143467
1 ^3B3u -198.0564373992
2 ^3B3u -197.4449204709
3 ^3B3u -196.9788966535
1 ^1B2u -197.9887605505
2 ^1B2u -197.4108807384
3 ^1B2u -196.9480143467
1 ^3B2u -198.0564373992
2 ^3B2u -197.4449204709
3 ^3B2u -196.9788966535
1 ^1B1g -197.2392994825
2 ^1B1g -197.2278043055
3 ^1B1g -196.9144052443
1 ^3B1g -197.2824199959
2 ^3B1g -197.2384134138
3 ^3B1g -196.9387911778
1 ^1B1u -197.5054242606
2 ^1B1u -197.4160511029
3 ^1B1u -197.3043732298
1 ^3B1u -197.6093590773
2 ^3B1u -197.5153218041
3 ^3B1u -197.4594760259
1 ^1B2g -197.5060696895
2 ^1B2g -197.4083747099
3 ^1B2g -197.2405463287
1 ^3B2g -197.5665418062
2 ^3B2g -197.4193988966
3 ^3B2g -197.2906556160
1 ^1B3g -197.5060696895
2 ^1B3g -197.4083747099
3 ^1B3g -197.2405463287
1 ^3B3g -197.5665418062
2 ^3B3g -197.4193988966
3 ^3B3g -197.2906556160
1 ^1Au -197.4207921537
2 ^1Au -197.4160511693
3 ^1Au -196.7290343533
1 ^3Au -197.4594758569
2 ^3Au -197.4197172669
3 ^3Au -196.7530188255
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6838037692
Total CCSD energy: -198.6919284222
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4333769 | 39.00417 | 314589.864 | 82.44 |
| ^1Ag | 2 | 1.4469945 | 39.37472 | 317578.581 | 93.72 |
| ^1Ag | 3 | 1.5340514 | 41.74366 | 336685.366 | 14.76 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.3098075 | 35.64167 | 287469.511 | 99.59 |
| ^3Ag | 2 | 1.3990279 | 38.06949 | 307051.138 | 99.50 |
| ^3Ag | 3 | 1.4292105 | 38.89080 | 313675.445 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6951182 | 18.91513 | 152560.814 | 97.77 |
| ^1B3u | 2 | 1.2685333 | 34.51855 | 278410.878 | 96.36 |
| ^1B3u | 3 | 1.7302245 | 47.08180 | 379740.378 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6262038 | 17.03987 | 137435.845 | 99.31 |
| ^3B3u | 2 | 1.2334354 | 33.56349 | 270707.786 | 98.93 |
| ^3B3u | 3 | 1.6988874 | 46.22908 | 372862.679 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6951182 | 18.91513 | 152560.814 | 97.77 |
| ^1B2u | 2 | 1.2685333 | 34.51855 | 278410.878 | 96.36 |
| ^1B2u | 3 | 1.7302245 | 47.08180 | 379740.378 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6262038 | 17.03987 | 137435.845 | 99.31 |
| ^3B2u | 2 | 1.2334354 | 33.56349 | 270707.786 | 98.93 |
| ^3B2u | 3 | 1.6988874 | 46.22908 | 372862.679 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4426367 | 39.25614 | 316622.149 | 98.18 |
| ^1B1g | 2 | 1.4469945 | 39.37472 | 317578.588 | 90.74 |
| ^1B1g | 3 | 1.5340514 | 41.74366 | 336685.362 | 8.91 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3990288 | 38.06951 | 307051.332 | 99.50 |
| ^3B1g | 2 | 1.4320378 | 38.96773 | 314295.959 | 95.49 |
| ^3B1g | 3 | 1.4990110 | 40.79016 | 328994.883 | 45.43 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1780170 | 32.05547 | 258544.855 | 97.39 |
| ^1B1u | 2 | 1.2663057 | 34.45793 | 277921.964 | 97.99 |
| ^1B1u | 3 | 1.3801428 | 37.55559 | 302906.319 | 97.36 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0718007 | 29.16518 | 235233.054 | 99.35 |
| ^3B1u | 2 | 1.1655826 | 31.71712 | 255815.801 | 99.52 |
| ^3B1u | 3 | 1.2225537 | 33.26738 | 268319.516 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1696578 | 31.82801 | 256710.219 | 95.63 |
| ^1B2g | 2 | 1.2703019 | 34.56667 | 278799.038 | 97.40 |
| ^1B2g | 3 | 1.4391960 | 39.16252 | 315867.013 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1122906 | 30.26697 | 244119.557 | 98.97 |
| ^3B2g | 2 | 1.2588723 | 34.25566 | 276290.541 | 99.23 |
| ^3B2g | 3 | 1.3897528 | 37.81710 | 305015.490 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1696578 | 31.82801 | 256710.219 | 95.63 |
| ^1B3g | 2 | 1.2703019 | 34.56667 | 278799.038 | 97.40 |
| ^1B3g | 3 | 1.4391960 | 39.16252 | 315867.013 | 97.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1122906 | 30.26697 | 244119.557 | 98.97 |
| ^3B3g | 2 | 1.2588723 | 34.25566 | 276290.541 | 99.23 |
| ^3B3g | 3 | 1.3897528 | 37.81710 | 305015.490 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2611753 | 34.31832 | 276795.975 | 98.07 |
| ^1Au | 2 | 1.2663057 | 34.45793 | 277921.964 | 97.99 |
| ^1Au | 3 | 1.8480419 | 50.28778 | 405598.316 | 3.43 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2225536 | 33.26738 | 268319.499 | 99.40 |
| ^3Au | 2 | 1.2612560 | 34.32052 | 276813.684 | 99.30 |
| ^3Au | 3 | 1.8531777 | 50.42753 | 406725.490 | 21.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.2585515234
2 ^1Ag -197.2449339232
3 ^1Ag -197.1578770045
1 ^3Ag -197.3821209428
2 ^3Ag -197.2929004833
3 ^3Ag -197.2627179198
1 ^1B3u -197.9968102015
2 ^1B3u -197.4233951118
3 ^1B3u -196.9617039332
1 ^3B3u -198.0657246327
2 ^3B3u -197.4584929840
3 ^3B3u -196.9930410389
1 ^1B2u -197.9968102015
2 ^1B2u -197.4233951118
3 ^1B2u -196.9617039332
1 ^3B2u -198.0657246327
2 ^3B2u -197.4584929840
3 ^3B2u -196.9930410389
1 ^1B1g -197.2492917482
2 ^1B1g -197.2449338927
3 ^1B1g -197.1578770238
1 ^3B1g -197.2928996006
2 ^3B1g -197.2598906505
3 ^3B1g -197.1929174240
1 ^1B1u -197.5139113730
2 ^1B1u -197.4256227667
3 ^1B1u -197.3117856693
1 ^3B1u -197.6201277544
2 ^3B1u -197.5263458570
3 ^3B1u -197.4693747406
1 ^1B2g -197.5222705918
2 ^1B2g -197.4216265255
3 ^1B2g -197.2527324028
1 ^3B2g -197.5796378702
2 ^3B2g -197.4330560773
3 ^3B2g -197.3021755775
1 ^1B3g -197.5222705918
2 ^1B3g -197.4216265255
3 ^1B3g -197.2527324028
1 ^3B3g -197.5796378702
2 ^3B3g -197.4330560773
3 ^3B3g -197.3021755775
1 ^1Au -197.4307531502
2 ^1Au -197.4256227668
3 ^1Au -196.8438864994
1 ^3Au -197.4693748165
2 ^3Au -197.4306724623
3 ^3Au -196.8387507181
Total SCF energy: -198.3338660161
Total RSTAR energy: -198.6919284222
Total CC3 energy: -198.6957967856
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.3786531 | 37.51506 | 302579.367 | 45.66 |
| ^1Ag | 2 | 1.3851442 | 37.69169 | 304004.020 | 16.42 |
| ^1Ag | 3 | 1.4622754 | 39.79054 | 320932.356 | 92.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.3109745 | 35.67343 | 287725.643 | 99.57 |
| ^3Ag | 2 | 1.3994877 | 38.08200 | 307152.042 | 99.46 |
| ^3Ag | 3 | 1.4311354 | 38.94318 | 314097.921 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6968018 | 18.96094 | 152930.312 | 97.61 |
| ^1B3u | 2 | 1.2691781 | 34.53609 | 278552.403 | 95.82 |
| ^1B3u | 3 | 1.7296283 | 47.06558 | 379609.538 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.6279055 | 17.08618 | 137809.324 | 99.26 |
| ^3B3u | 2 | 1.2342490 | 33.58562 | 270886.347 | 98.78 |
| ^3B3u | 3 | 1.6983797 | 46.21526 | 372751.258 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6968018 | 18.96094 | 152930.312 | 97.61 |
| ^1B2u | 2 | 1.2691781 | 34.53609 | 278552.403 | 95.82 |
| ^1B2u | 3 | 1.7296283 | 47.06558 | 379609.538 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.6279055 | 17.08618 | 137809.324 | 99.26 |
| ^3B2u | 2 | 1.2342490 | 33.58562 | 270886.347 | 98.78 |
| ^3B2u | 3 | 1.6983797 | 46.21526 | 372751.258 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.3851365 | 37.69148 | 304002.310 | 9.98 |
| ^1B1g | 2 | 1.4433578 | 39.27576 | 316780.413 | 98.04 |
| ^1B1g | 3 | 1.4622763 | 39.79056 | 320932.540 | 88.51 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3436661 | 36.56301 | 294900.620 | 17.95 |
| ^3B1g | 2 | 1.3994999 | 38.08233 | 307154.712 | 99.46 |
| ^3B1g | 3 | 1.4483762 | 39.41232 | 317881.819 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.1795179 | 32.09632 | 258874.259 | 97.12 |
| ^1B1u | 2 | 1.2668584 | 34.47297 | 278043.278 | 97.79 |
| ^1B1u | 3 | 1.3806718 | 37.56999 | 303022.427 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.0730852 | 29.20013 | 235514.981 | 99.30 |
| ^3B1u | 2 | 1.1663559 | 31.73816 | 255985.538 | 99.47 |
| ^3B1u | 3 | 1.2229695 | 33.27869 | 268410.777 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1714469 | 31.87669 | 257102.875 | 94.93 |
| ^1B2g | 2 | 1.2721880 | 34.61800 | 279213.000 | 97.02 |
| ^1B2g | 3 | 1.4398817 | 39.18117 | 316017.494 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1144014 | 30.32440 | 244582.828 | 98.82 |
| ^3B2g | 2 | 1.2608979 | 34.31078 | 276735.091 | 99.13 |
| ^3B2g | 3 | 1.3904584 | 37.83630 | 305170.337 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1714469 | 31.87669 | 257102.875 | 94.93 |
| ^1B3g | 2 | 1.2721880 | 34.61800 | 279213.000 | 97.02 |
| ^1B3g | 3 | 1.4398817 | 39.18117 | 316017.494 | 96.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1144014 | 30.32440 | 244582.828 | 98.82 |
| ^3B3g | 2 | 1.2608979 | 34.31078 | 276735.091 | 99.13 |
| ^3B3g | 3 | 1.3904584 | 37.83630 | 305170.337 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2616878 | 34.33227 | 276908.461 | 97.88 |
| ^1Au | 2 | 1.2668581 | 34.47296 | 278043.208 | 97.79 |
| ^1Au | 3 | 1.7436175 | 47.44625 | 382679.806 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.2229682 | 33.27866 | 268410.493 | 99.35 |
| ^3Au | 2 | 1.2617837 | 34.33488 | 276929.508 | 99.22 |
| ^3Au | 3 | 1.7505752 | 47.63558 | 384206.850 | 4.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.3171437346
2 ^1Ag -197.3106525387
3 ^1Ag -197.2335213636
1 ^3Ag -197.3848222850
2 ^3Ag -197.2963090952
3 ^3Ag -197.2646613401
1 ^1B3u -197.9989950074
2 ^1B3u -197.4266186405
3 ^1B3u -196.9661684510
1 ^3B3u -198.0678913005
2 ^3B3u -197.4615477608
3 ^3B3u -196.9974170720
1 ^1B2u -197.9989950074
2 ^1B2u -197.4266186405
3 ^1B2u -196.9661684510
1 ^3B2u -198.0678913005
2 ^3B2u -197.4615477608
3 ^3B2u -196.9974170720
1 ^1B1g -197.3106603294
2 ^1B1g -197.2524390076
3 ^1B1g -197.2335205270
1 ^3B1g -197.3521306827
2 ^3B1g -197.2962969301
3 ^3B1g -197.2474206325
1 ^1B1u -197.5162788619
2 ^1B1u -197.4289383848
3 ^1B1u -197.3151250083
1 ^3B1u -197.6227115656
2 ^3B1u -197.5294408437
3 ^3B1u -197.4728272898
1 ^1B2g -197.5243498806
2 ^1B2g -197.4236087394
3 ^1B2g -197.2559151250
1 ^3B2g -197.5813954147
2 ^3B2g -197.4348989237
3 ^3B2g -197.3053384078
1 ^1B3g -197.5243498806
2 ^1B3g -197.4236087394
3 ^1B3g -197.2559151250
1 ^3B3g -197.5813954147
2 ^3B3g -197.4348989237
3 ^3B3g -197.3053384078
1 ^1Au -197.4341089914
2 ^1Au -197.4289387049
3 ^1Au -196.9521792790
1 ^3Au -197.4728285820
2 ^3Au -197.4340130960
3 ^3Au -196.9452215545
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1070.361 217.222
Date and time (Linux) : Wed Oct 9 10:04:34 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 51 seconds
Total wall time used in DALTON: 3 minutes 37 seconds
Date and time (Linux) : Wed Oct 9 10:04:34 2019
Host name : nazare090.cluster
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