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BSE-PES/Data/diatomics/F2/DZ-FC/f2_f2-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:59:56 2019
Host name : nazare089.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 1.700
*******************************************************************
*********** 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 0.85000000 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 0.8500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
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: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.687537 0.000000 1.000000 0.000000
IC 7.687537 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65740.04 MHz ( 2.192852 cm-1)
@ Nuclear repulsion energy : 47.647058823529 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
-26.425206 -2.147688 -0.704411
Huckel EHT eigenvalues for symmetry : 2
-0.907639
Huckel EHT eigenvalues for symmetry : 3
-0.907639
Huckel EHT eigenvalues for symmetry : 5
-26.417360 -1.310324 -0.365411
Huckel EHT eigenvalues for symmetry : 6
-0.552361
Huckel EHT eigenvalues for symmetry : 7
-0.552361
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:59:56 2019
Host name : nazare089.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 -197.575397985 4.41D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.983400
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.116795216 9.17D-01 -5.41D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.974356
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.150157307 2.75D-01 -3.34D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.983783
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.152985602 4.23D-02 -2.83D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980984
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.153080363 3.58D-03 -9.48D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981321
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.153080988 4.23D-04 -6.25D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981292
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.153080999 3.88D-05 -1.11D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981294
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.153080999 2.44D-06 -6.50D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981294
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.153080999 3.36D-07 -3.98D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.153080999094 3.36D-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 -26.36518273 -2.36486993 -0.96880516 1.27840924 1.51916051
3.50641630 4.76691391 7.72115670
2 B3u -1.06742589 1.30280301 3.29572916
3 B2u -1.06742589 1.30280301 3.29572916
4 B1g 3.50641630
5 B1u -26.36289644 -1.29186361 0.80690853 1.54323674 2.61037589
4.21999801 5.70546591 8.43496086
6 B2g -0.45133243 1.49986178 5.36941000
7 B3g -0.45133243 1.49986178 5.36941000
8 Au 4.21999801
E(LUMO) : 0.80690853 au (symmetry 5)
- E(HOMO) : -0.45133243 au (symmetry 7)
------------------------------------------
gap : 1.25824096 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: -198.153080999094
@ Nuclear repulsion: 47.647058823529
@ Electronic energy: -245.800139822623
@ Final gradient norm: 0.000000335695
Date and time (Linux) : Wed Oct 9 09:59:56 2019
Host name : nazare089.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 -0.0021 -0.0184 0.1478 -0.3750 0.0000 0.1879
2 F :s 0.0053 0.6504 0.2086 0.5033 -1.6078 0.0000 0.5941
3 F :s -0.0019 -0.1771 0.2216 -0.3357 1.9823 -0.0000 -0.6457
4 F :pz -0.0026 -0.3294 0.6722 -0.6355 -0.3640 0.0000 -0.4653
5 F :pz 0.0020 0.1173 -0.1079 1.2024 0.3588 0.0000 0.6103
6 F :dxx -0.0007 -0.0055 0.0043 0.0043 -0.0808 -0.3381 0.2835
7 F :dyy -0.0007 -0.0055 0.0043 0.0043 -0.0808 0.3381 0.2835
8 F :dzz -0.0008 0.0211 -0.0228 0.0695 -0.1067 0.0000 -0.3409
Orbital 8
1 F :s 0.4077
2 F :s 2.9492
3 F :s -1.0025
4 F :pz -0.1119
5 F :pz 0.0232
6 F :dxx -0.5623
7 F :dyy -0.5623
8 F :dzz -0.5588
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.6872 -0.8986 0.2764
2 F :px -0.0843 1.0302 -0.1547
3 F :dxz -0.0400 0.0659 0.6118
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.6872 -0.8986 0.2764
2 F :py -0.0843 1.0302 -0.1547
3 F :dyz -0.0400 0.0659 0.6118
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.6762
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7079 0.0012 0.0403 -0.0079 0.6514 -0.0000 -0.0262
2 F :s 0.0049 0.6751 -0.3119 0.1281 2.5452 -0.0000 0.1115
3 F :s -0.0033 0.1283 -2.5315 -0.4160 -6.6773 0.0000 2.0918
4 F :pz -0.0038 0.2575 0.2747 -1.1541 -0.1065 -0.0000 -1.0882
5 F :pz 0.0026 -0.0706 1.8590 1.2310 2.2569 0.0000 -0.6024
6 F :dxx -0.0006 0.0037 0.0053 0.0163 0.1099 -0.3713 -0.2891
7 F :dyy -0.0006 0.0037 0.0053 0.0163 0.1099 0.3713 -0.2891
8 F :dzz 0.0002 -0.0122 0.0056 -0.1132 0.0992 0.0000 0.6658
Orbital 8
1 F :s 0.1846
2 F :s 2.2156
3 F :s 1.5291
4 F :pz 0.4758
5 F :pz -1.0961
6 F :dxx -0.6324
7 F :dyy -0.6324
8 F :dzz -0.7817
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7820 0.9139 -0.1548
2 F :px 0.1205 -1.5926 -0.2478
3 F :dxz 0.0052 0.0099 0.9350
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7820 0.9139 -0.1548
2 F :py 0.1205 -1.5926 -0.2478
3 F :dyz 0.0052 0.0099 0.9350
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.7427
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 09:59:56 2019
Host name : nazare089.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 -26.3652
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3629
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 : -198.4970458884763502
Iter. 1: Coupled cluster CC2 energy : -198.4969785177883352
Iter. 2: Coupled cluster CC2 energy : -198.4979074415253990
Iter. 3: Coupled cluster CC2 energy : -198.4979669134341123
Iter. 4: Coupled cluster CC2 energy : -198.4979650130425171
Iter. 5: Coupled cluster CC2 energy : -198.4979651077644007
Iter. 6: Coupled cluster CC2 energy : -198.4979650992289919
CC2 energy converged to within 0.10D-07 is -198.497965099229
Final 2-norm of the CC vector function: 3.73153468D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.1530809991
Total MP2 energy: -198.4970458885
Total CC2 energy: -198.4979650992
+--------------------------------------------+
! 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 1.4277440362 38.8508915231
2 1.5200684382 41.3631662963
3 1.6011965889 43.5707755773
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.070221063009285
@@ 1 2 -196.977896661065301
@@ 1 3 -196.896768510290030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6219 %
Double Excitation Contribution : 1.3781 %
||T1||/||T2|| : 8.4596
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 | | -0.696370 |
| 7 7 | 1 1 | 23 | | 0.696370 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 13 8 | 832 | 0.023584 |
| 7 5 3 1 | 1 2 1 2 | 15 8 | 859 | -0.023584 |
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | 0.026416 |
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | -0.026416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 41.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3246 %
Double Excitation Contribution : 2.6754 %
||T1||/||T2|| : 6.0313
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 | | 0.206425 |
| 5 5 | 1 1 | 15 | | 0.719599 |
| 6 6 | 1 1 | 21 | | 0.442112 |
| 7 7 | 1 1 | 23 | | 0.442112 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.045984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0956 %
Double Excitation Contribution : 2.9044 %
||T1||/||T2|| : 5.7819
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 | | -0.238010 |
| 3 3 | 1 1 | 13 | | -0.238010 |
| 5 5 | 1 1 | 15 | | 0.638483 |
| 6 6 | 1 1 | 21 | | -0.447611 |
| 7 7 | 1 1 | 23 | | -0.447611 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.041596 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.042147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034084
--------------------------
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 1.2983825221 35.3307856615
2 1.3739741056 37.3877372812
3 1.4982493731 40.7694393344
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.199582577086488
@@ 1 2 -197.123990993658623
@@ 1 3 -196.999715726103688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.3308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6814 %
Double Excitation Contribution (+/-): 0.1319 % / 0.1867 %
||T1||/||T2|| : 17.6877
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 | | -0.200039 |
| 3 3 | 1 1 | 13 | | -0.200039 |
| 5 5 | 1 1 | 15 | | -0.275961 |
| 6 6 | 1 1 | 21 | | 0.638105 |
| 7 7 | 1 1 | 23 | | 0.638105 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199681
Printed all double excitations greater than 0.011289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5580 %
Double Excitation Contribution (+/-): 0.1373 % / 0.3048 %
||T1||/||T2|| : 15.0077
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 | | -0.688142 |
| 7 7 | 1 1 | 23 | | 0.688142 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.013297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1937 %
Double Excitation Contribution (+/-): 0.2184 % / 0.5879 %
||T1||/||T2|| : 11.0917
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 | | 0.276232 |
| 5 5 | 1 1 | 15 | | 0.895695 |
| 6 6 | 1 1 | 21 | | 0.212904 |
| 7 7 | 1 1 | 23 | | 0.212904 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.022191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017959
*******************************************************************************
--------------------------
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 0.7638523829 20.7854806714
2 1.3179700585 35.8637896394
3 1.7329476584 47.1559045489
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.734112716307777
@@ 2 2 -197.179995040715710
@@ 2 3 -196.765017440813040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0668 %
Double Excitation Contribution : 1.9332 %
||T1||/||T2|| : 7.1223
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 | | 0.977163 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.028966 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.027990 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.028131 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037378 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.035853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7069 %
Double Excitation Contribution : 2.2931 %
||T1||/||T2|| : 6.5276
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 | | 0.970922 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.031443 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.048570 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042279 |
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.031544 |
| 5 5 6 5 | 4 2 1 1 | 16 16 | 301 | -0.030518 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.032311 |
| 4 5 7 1 | 1 1 1 2 | 19 7 | 798 | -0.031770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3158 %
Double Excitation Contribution : 1.6842 %
||T1||/||T2|| : 7.6403
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 | | 0.980698 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.026645 |
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.027101 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.046770 |
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.027387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025956
*******************************************************************************
--------------------------
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 0.7033107180 19.1380581668
2 1.2748869018 34.6914373084
3 1.7003396221 46.2685947443
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.794654381217555
@@ 2 2 -197.223078197456573
@@ 2 3 -196.797625477133607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3728 %
Double Excitation Contribution (+/-): 0.1976 % / 0.4295 %
||T1||/||T2|| : 12.5877
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 | | 0.974163 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.018159 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.017439 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.017922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2395 %
Double Excitation Contribution (+/-): 0.2350 % / 0.5255 %
||T1||/||T2|| : 11.4234
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 | | 0.969343 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.019665 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018832 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.021483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4954 %
Double Excitation Contribution (+/-): 0.1499 % / 0.3547 %
||T1||/||T2|| : 14.0416
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 | | 0.966613 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.015074 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014207
*******************************************************************************
--------------------------
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 0.7638523829 20.7854806714
2 1.3179700585 35.8637896394
3 1.7329476584 47.1559045489
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.734112716307777
@@ 3 2 -197.179995040715681
@@ 3 3 -196.765017440813040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0668 %
Double Excitation Contribution : 1.9332 %
||T1||/||T2|| : 7.1223
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 | | 0.977163 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037378 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.027990 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.028966 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.028131 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.035853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7069 %
Double Excitation Contribution : 2.2931 %
||T1||/||T2|| : 6.5276
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 | | 0.970922 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.031544 |
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.032311 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042279 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.048570 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.031443 |
| 5 5 7 5 | 6 3 1 1 | 19 17 | 323 | -0.030518 |
| 5 5 3 1 | 1 3 1 2 | 6 9 | 823 | -0.031770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3158 %
Double Excitation Contribution : 1.6842 %
||T1||/||T2|| : 7.6403
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 | | 0.980698 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.026645 |
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.027387 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.046770 |
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.027101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025956
*******************************************************************************
--------------------------
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 0.7033107180 19.1380581668
2 1.2748869018 34.6914373084
3 1.7003396221 46.2685947443
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.794654381217526
@@ 3 2 -197.223078197456545
@@ 3 3 -196.797625477133607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3728 %
Double Excitation Contribution (+/-): 0.1976 % / 0.4295 %
||T1||/||T2|| : 12.5877
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 | | 0.974163 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.018159 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.017922 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.017439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2395 %
Double Excitation Contribution (+/-): 0.2350 % / 0.5255 %
||T1||/||T2|| : 11.4234
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 | | 0.969343 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.021483 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.019665 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4954 %
Double Excitation Contribution (+/-): 0.1499 % / 0.3547 %
||T1||/||T2|| : 14.0416
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 | | 0.966613 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.015074 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014207
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4160075214 38.5315247080
2 1.4277438765 38.8508871779
3 1.7938168083 48.8122383731
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.081957577864472
@@ 4 2 -197.070221222691828
@@ 4 3 -196.704148290921751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5637 %
Double Excitation Contribution : 1.4363 %
||T1||/||T2|| : 8.2838
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 | | 0.693272 |
| 7 6 | 1 1 | 8 | | -0.693266 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009966 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.004847 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005356 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008996 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.008996 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.005850 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.005850 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.009966 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.008996 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.008996 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.008934 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.010288 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.010288 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004848 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005356 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005850 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005850 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.010288 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008934 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010288 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.006251 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.006251 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.006742 |
| 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 | 0.006742 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006742 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.006742 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.004880 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.004880 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.005911 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.018060 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.014720 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.018060 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.004880 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.012215 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.010216 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.008843 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.005490 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.005911 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.010186 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.005911 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004880 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008843 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005490 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010186 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005911 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018060 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012215 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.014720 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.018060 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010216 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.006094 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.005919 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.005919 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.005545 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.005545 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006094 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.005919 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.005546 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005919 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005546 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.005936 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.005936 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005936 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.005936 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.007945 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013234 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.012974 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017529 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011276 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022902 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011045 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006938 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014386 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.019414 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013066 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.019413 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014386 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.012975 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.013066 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011046 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006938 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014386 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017528 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.011276 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.007946 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022902 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013235 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014386 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008804 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008037 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.009745 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.012239 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009681 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | -0.007860 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.010369 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.007706 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008804 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016852 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008037 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.012239 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.008487 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.010369 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016853 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.007706 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.012240 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009681 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.007860 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.012240 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.009745 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.008487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.004794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.8509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution : 1.5676 %
||T1||/||T2|| : 7.9241
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 | | 0.695700 |
| 7 6 | 1 1 | 8 | | 0.695702 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.010025 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005385 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008662 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009006 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005843 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005485 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.010025 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009006 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008662 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006104 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.009005 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010343 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007500 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005385 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005485 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005843 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007500 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.009005 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010343 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006282 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.012967 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.010491 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.006607 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006777 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.010489 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.006607 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006282 |
| 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.005613 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | -0.007317 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | -0.007317 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006777 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022408 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.015362 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018053 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012192 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010300 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008914 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005524 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010259 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005943 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008914 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005524 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010259 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005943 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018053 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.012192 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.015362 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022408 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010300 |
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.005377 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006129 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005952 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005576 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006129 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005952 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005576 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.005976 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.005976 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | 0.008275 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013567 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013336 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.016780 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011193 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.023563 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011368 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007120 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014637 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.020436 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.013420 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.020435 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017651 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.013336 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013420 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011368 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007120 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017651 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016779 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011193 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008275 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.023563 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013566 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014637 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.009391 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008524 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006945 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.014679 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010840 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008621 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010847 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008310 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.009391 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.017961 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008524 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.012557 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009062 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.010846 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017962 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008310 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.014679 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.010840 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.008621 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.012557 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006945 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.005008
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1225 %
Double Excitation Contribution : 2.8775 %
||T1||/||T2|| : 5.8097
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 | | 0.692447 |
| 3 2 | 1 1 | 3 | | 0.692802 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.037103 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.040904 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.042844 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.040879 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.037087 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.042829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197102
Printed all double excitations greater than 0.033926
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3739746242 37.3877513928
2 1.4169436926 38.5569992241
3 1.7686152854 48.1264700508
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.123990475068837
@@ 4 2 -197.081021406595056
@@ 4 3 -196.729349813822211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5580 %
Double Excitation Contribution (+/-): 0.1372 % / 0.3048 %
||T1||/||T2|| : 15.0079
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 | | 0.688142 |
| 7 6 | 1 1 | 8 | | 0.688140 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004899 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003589 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003216 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003102 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007181 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002828 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004448 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005675 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002753 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004177 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.002930 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004899 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005675 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002753 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004177 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002828 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004448 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004891 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.002918 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003668 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002795 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005045 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003589 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003216 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003102 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007182 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002930 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002795 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005045 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004891 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.002918 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003668 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003077 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003077 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003325 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004003 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003325 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004848 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.005596 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004997 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.005596 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004848 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004997 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.008890 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007184 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005954 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006781 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009328 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005643 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.004998 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003362 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004321 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003147 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002706 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002969 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.004990 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002913 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003362 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004321 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003147 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002706 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002970 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.004991 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002913 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006781 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009328 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005643 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007184 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.008890 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005954 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.004998 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002664 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003002 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002895 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002721 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002664 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003002 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002895 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002721 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002918 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002845 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002918 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005032 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003591 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006228 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003777 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006074 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007818 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005203 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010478 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010673 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003674 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005154 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003265 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005342 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009642 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006350 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009642 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006854 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003777 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006074 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006350 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003674 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005154 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003265 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006854 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007818 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005203 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005032 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003591 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010478 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010673 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006228 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005342 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003730 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003464 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003944 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005570 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002979 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004258 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004933 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004630 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003326 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003164 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003730 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007166 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003464 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004317 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003274 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004629 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007166 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003326 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003164 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005569 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004258 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004933 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004317 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003944 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003274 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199557
Printed all double excitations greater than 0.002659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4660 %
Double Excitation Contribution (+/-): 0.1631 % / 0.3709 %
||T1||/||T2|| : 13.6477
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 | | -0.696566 |
| 7 6 | 1 1 | 8 | | 0.696570 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | -0.005009 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003956 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003839 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003440 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.008465 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | -0.004312 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | -0.006096 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | -0.004312 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005009 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.006096 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004312 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004312 |
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | -0.003049 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005052 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.002997 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003748 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.003748 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | -0.003956 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.003839 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | 0.003440 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | -0.008465 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | -0.003748 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | 0.005052 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | -0.002997 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | -0.003748 |
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.006438 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.005229 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | -0.004783 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | 0.003297 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.005229 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | 0.003297 |
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | -0.003655 |
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | -0.003655 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005435 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.007030 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005431 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | -0.007030 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | 0.005435 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | 0.005431 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | 0.002970 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011247 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.007719 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006387 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006904 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.010099 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005816 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005134 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003457 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004443 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003231 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | -0.002970 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003047 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005119 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002970 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | 0.003457 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | -0.004444 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | 0.003231 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | 0.003047 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | -0.005119 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | 0.002970 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | 0.006905 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | 0.010099 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | -0.005816 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | -0.007719 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | 0.011247 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | 0.006387 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | -0.005134 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003063 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | -0.003063 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005451 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003999 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006655 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | 0.004120 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | -0.006525 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | -0.007926 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | 0.005441 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.011315 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.011519 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | -0.003995 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | 0.005555 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | 0.003489 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | 0.005717 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | -0.010653 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | 0.006801 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010653 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | 0.008752 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.004120 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006525 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006801 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003995 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005555 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003489 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.008752 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007926 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005441 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | -0.005451 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | 0.003999 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | 0.011314 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | -0.011519 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | -0.006655 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005717 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.004436 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004048 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003073 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.007296 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003925 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.005199 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005800 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005220 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003919 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003884 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | -0.004436 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.008490 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | 0.004048 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.005043 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003951 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.005220 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | -0.008490 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | 0.003919 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | -0.003884 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | -0.007296 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | 0.005199 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | 0.005800 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | -0.005043 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | 0.003073 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | 0.003951 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | 0.003925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.002923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9071 %
Double Excitation Contribution (+/-): 0.3575 % / 0.7354 %
||T1||/||T2|| : 9.5133
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 | | 0.688448 |
| 3 2 | 1 1 | 3 | | 0.688441 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.021338 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.021338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020908
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2121133670 32.9832825368
2 1.2693368523 34.5404127793
3 1.3242962249 36.0359333824
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.285851732179481
@@ 5 2 -197.228628246945846
@@ 5 3 -197.173668874372595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4865 %
Double Excitation Contribution : 1.5135 %
||T1||/||T2|| : 8.0666
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 | | 0.700088 |
| 3 7 | 1 1 | 24 | | -0.700088 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | -0.024654 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | 0.024654 |
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.025577 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.036661 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.036661 |
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9579 %
Double Excitation Contribution : 2.0421 %
||T1||/||T2|| : 6.9260
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 | | 0.336036 |
| 3 7 | 1 1 | 24 | | 0.336036 |
| 5 1 | 1 2 | 7 | | 0.852110 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.032262 |
| 5 1 1 1 | 4 3 1 2 | 4 8 | 179 | -0.028805 |
| 5 1 1 1 | 6 3 1 2 | 6 8 | 181 | -0.028805 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.056068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9591 %
Double Excitation Contribution : 2.0409 %
||T1||/||T2|| : 6.9280
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 | | 0.601277 |
| 3 7 | 1 1 | 24 | | 0.601277 |
| 5 1 | 1 2 | 7 | | -0.467638 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.030890 |
| 6 1 2 1 | 2 3 1 2 | 14 8 | 189 | -0.028944 |
| 7 1 3 1 | 2 3 1 2 | 16 8 | 191 | -0.028944 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034561 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.034561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197949
Printed all double excitations greater than 0.028572
*******************************************************************************
--------------------------
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. 24
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1163194647 30.3765978559
2 1.1711354567 31.8682168745
3 1.2048340261 32.7852015922
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.381645634497289
@@ 5 2 -197.326829642518135
@@ 5 3 -197.293131073175033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5844 %
Double Excitation Contribution (+/-): 0.1478 % / 0.2679 %
||T1||/||T2|| : 15.4788
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 | | 0.684296 |
| 3 7 | 1 1 | 24 | | 0.684296 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013174 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5002 %
Double Excitation Contribution (+/-): 0.1643 % / 0.3355 %
||T1||/||T2|| : 14.1099
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 | | -0.701044 |
| 3 7 | 1 1 | 24 | | 0.701044 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.014320 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014330 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.014320 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3533 %
Double Excitation Contribution (+/-): 0.2238 % / 0.4229 %
||T1||/||T2|| : 12.3943
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 | | 0.960407 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 4 2 2 2 | 10 7 | (+) 160 | 0.017359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016084
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 5
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 1.1905265918 32.3958765026
2 1.3365574445 36.3695781411
3 1.4147804052 38.4981331790
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.307438507395744
@@ 6 2 -197.161407654725906
@@ 6 3 -197.083184694016154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1223 %
Double Excitation Contribution : 1.8777 %
||T1||/||T2|| : 7.2288
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 | | 0.969573 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.034585 |
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.037946 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.036788 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.029782 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.028529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2856 %
Double Excitation Contribution : 2.7144 %
||T1||/||T2|| : 5.9867
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 | | 0.947433 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.042260 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.051966 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.047634 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.042450 |
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.033242 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.038151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9555 %
Double Excitation Contribution : 2.0445 %
||T1||/||T2|| : 6.9218
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 | | 0.967960 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.032793 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.034341 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.031960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028597
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 5
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 1.1794500253 32.0944677936
2 1.2764967640 34.7352438867
3 1.3723941543 37.3447446214
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.318515073976954
@@ 6 2 -197.221468335277365
@@ 6 3 -197.125570944884970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4437 %
Double Excitation Contribution (+/-): 0.1586 % / 0.3977 %
||T1||/||T2|| : 13.3700
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 | | 0.959278 |
| 5 2 | 1 1 | 5 | | 0.269143 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.016903 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.016997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1900 %
Double Excitation Contribution (+/-): 0.2537 % / 0.5563 %
||T1||/||T2|| : 11.0658
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 | | -0.235699 |
| 1 6 | 2 1 | 15 | | 0.328494 |
| 5 2 | 1 1 | 5 | | 0.884854 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.019211 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.023041 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024265 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.018061 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.019208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2756 %
Double Excitation Contribution (+/-): 0.2462 % / 0.4783 %
||T1||/||T2|| : 11.7064
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 | | 0.924299 |
| 5 2 | 1 1 | 5 | | -0.277487 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.020126 |
| 2 1 5 1 | 2 2 1 2 | 13 7 | (+) 602 | 0.017188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017023
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 6
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 1.1905265918 32.3958765026
2 1.3365574445 36.3695781411
3 1.4147804052 38.4981331790
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.307438507395744
@@ 7 2 -197.161407654725906
@@ 7 3 -197.083184694016154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1223 %
Double Excitation Contribution : 1.8777 %
||T1||/||T2|| : 7.2288
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 | | 0.969573 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.034585 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.037946 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.028529 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.029782 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.036788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198113
Printed all double excitations greater than 0.027406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2856 %
Double Excitation Contribution : 2.7144 %
||T1||/||T2|| : 5.9867
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 | | 0.947433 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.042260 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.051966 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.047634 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.042450 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.038151 |
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.033242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9555 %
Double Excitation Contribution : 2.0445 %
||T1||/||T2|| : 6.9218
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 | | 0.967960 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.032793 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.034341 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.031960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028597
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no. 6
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 1.1794500253 32.0944677936
2 1.2764967640 34.7352438867
3 1.3723941543 37.3447446214
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.318515073976954
@@ 7 2 -197.221468335277365
@@ 7 3 -197.125570944884970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4437 %
Double Excitation Contribution (+/-): 0.1586 % / 0.3977 %
||T1||/||T2|| : 13.3700
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 | | 0.959278 |
| 5 3 | 1 1 | 6 | | 0.269143 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.016903 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.016997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1900 %
Double Excitation Contribution (+/-): 0.2537 % / 0.5563 %
||T1||/||T2|| : 11.0658
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 | | -0.235699 |
| 1 7 | 2 1 | 16 | | 0.328494 |
| 5 3 | 1 1 | 6 | | 0.884854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.019211 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.023041 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024265 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.019208 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.018061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.018000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2756 %
Double Excitation Contribution (+/-): 0.2462 % / 0.4783 %
||T1||/||T2|| : 11.7064
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 | | 0.924299 |
| 5 3 | 1 1 | 6 | | -0.277487 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.020126 |
| 1 1 7 1 | 4 3 1 2 | 18 8 | (+) 835 | 0.017188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.017023
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1272
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2086030698 32.8877624906
2 1.2121132417 32.9832791265
3 2.0072032333 54.6187783679
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.289362029395505
@@ 8 2 -197.285851857505349
@@ 8 3 -196.490761865960934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5319 %
Double Excitation Contribution : 1.4681 %
||T1||/||T2|| : 8.1923
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 | | -0.699724 |
| 3 6 | 1 1 | 8 | | 0.699726 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024440 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4865 %
Double Excitation Contribution : 1.5135 %
||T1||/||T2|| : 8.0666
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 | | 0.700118 |
| 3 6 | 1 1 | 8 | | 0.700057 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024653 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0894 %
Double Excitation Contribution : 2.9106 %
||T1||/||T2|| : 5.7756
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 | | -0.695279 |
| 7 2 | 1 1 | 3 | | 0.695632 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.039985 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.039964 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.039476 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.039454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.034121
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1711356729 31.8682227585
2 1.2099182868 32.9235513648
3 1.9824087796 53.9440869632
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.326829426282558
@@ 8 2 -197.288046812429030
@@ 8 3 -196.515556319619321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5002 %
Double Excitation Contribution (+/-): 0.1643 % / 0.3354 %
||T1||/||T2|| : 14.1099
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 | | 0.701044 |
| 3 6 | 1 1 | 8 | | 0.701043 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006715 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006714 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003855 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004311 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003855 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004311 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003599 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005737 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005737 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003530 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.003977 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003529 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.003976 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003599 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004021 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004594 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.011848 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.011848 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.008038 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.008061 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008038 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008062 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004165 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004165 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004022 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.004594 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008100 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006613 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004580 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.004006 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004697 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005469 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006613 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008100 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004696 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004006 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006826 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006826 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.004042 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003799 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004042 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003799 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009453 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007658 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004184 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004801 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.007657 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003312 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009454 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006960 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.006133 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.006132 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011402 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006959 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006891 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005565 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005796 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005487 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006890 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005564 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005796 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004801 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004011 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004011 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.004302 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005635 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004180 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011643 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004988 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004455 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006294 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004336 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003013 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005028 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005528 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004303 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003852 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003059 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003304 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003080 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003359 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003170 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003489 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002902 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005103 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003855 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004302 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005636 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004179 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011643 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004988 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006294 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004336 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004454 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.005527 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004303 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003852 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003013 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005027 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003059 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003080 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003304 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003170 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003489 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003359 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002902 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003855 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005469 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004580 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002870 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.008947 |
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002870 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.003312 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006302 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005488 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011402 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.006620 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005224 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004185 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.002973 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.002870 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005032 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003014 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002870 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005033 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003014 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.006620 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005225 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006303 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.008948 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.002973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.002828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4424 %
Double Excitation Contribution (+/-): 0.1855 % / 0.3721 %
||T1||/||T2|| : 13.3539
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 | | 0.702970 |
| 3 6 | 1 1 | 8 | | -0.702969 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.006944 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006944 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.004023 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004628 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.004023 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004628 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003708 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.005938 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005938 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003684 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004241 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003684 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004241 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003708 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004298 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004851 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012284 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012284 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008602 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008642 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008602 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008642 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004379 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004379 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.004298 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004851 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008445 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006868 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004689 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004228 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.005006 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005810 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006868 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008445 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.005006 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004228 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007041 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007041 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004310 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004118 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004310 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004118 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011274 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008372 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004881 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005306 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.008371 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003826 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011274 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003042 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007704 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003042 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.004558 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004558 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.012272 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007704 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007114 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005988 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006008 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005688 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007114 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005988 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006008 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005306 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004312 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004312 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.004469 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.005845 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004331 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.012074 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005047 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004401 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006501 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004401 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003893 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.005639 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004368 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003893 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003085 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003335 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003399 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003198 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003399 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.004680 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.003579 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.003630 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.005731 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.004407 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.004349 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003219 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.004469 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005845 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004331 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012074 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005047 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006501 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004401 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004401 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.005639 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004368 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003893 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003893 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003085 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003335 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003198 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003399 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003399 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003576 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004405 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003219 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005810 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004689 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.009308 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003826 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008159 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005688 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.012272 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.006162 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005257 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004881 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003017 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005111 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003042 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005112 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003042 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.006162 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005257 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008160 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009308 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.002987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9172 %
Double Excitation Contribution (+/-): 0.3494 % / 0.7334 %
||T1||/||T2|| : 9.5579
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 | | 0.700191 |
| 7 2 | 1 1 | 3 | | 0.700215 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006613 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006612 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.005010 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.010687 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.005009 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.010685 |
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005121 |
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005120 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005871 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005872 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004733 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.008732 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004733 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.008731 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.009978 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.008647 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012475 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012473 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.019618 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.020329 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.019620 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.020331 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.006727 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.006728 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.009979 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.008649 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007274 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007697 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.012463 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010385 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012574 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007697 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007273 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010385 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.012464 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006113 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006112 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.008973 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011085 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.008972 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011084 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009181 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.009693 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.008334 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.009086 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.009691 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.008038 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009183 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.017005 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.019914 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.019914 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.016098 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.017002 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006290 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005496 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006898 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005967 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006290 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005496 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006898 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.009087 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.010389 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.010388 |
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005266 |
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.005438 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.005073 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005719 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004522 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.012329 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005800 |
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005267 |
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.005438 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.005073 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005721 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004522 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.012328 |
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004432 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005802 |
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.008156 |
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.009766 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004554 |
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006386 |
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.006786 |
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.007613 |
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007013 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012573 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.006786 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004554 |
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006387 |
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.008156 |
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007013 |
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.007613 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.009766 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.008037 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005967 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.016104 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.008335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.004162
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 : -198.4979650992289919
Iter. 1: Coupled cluster CCSD energy : -198.5027702972151928
Iter. 2: Coupled cluster CCSD energy : -198.5061208597365976
Iter. 3: Coupled cluster CCSD energy : -198.5061530380820614
Iter. 4: Coupled cluster CCSD energy : -198.5061837463941004
Iter. 5: Coupled cluster CCSD energy : -198.5061853342041900
Iter. 6: Coupled cluster CCSD energy : -198.5061846992764174
Iter. 7: Coupled cluster CCSD energy : -198.5061846521868461
Iter. 8: Coupled cluster CCSD energy : -198.5061846401128207
Iter. 9: Coupled cluster CCSD energy : -198.5061846379384178
CCSD energy converged to within 0.10D-07 is -198.506184637938
Final 2-norm of the CC vector function: 1.06702114D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.4979650992
Total CCSD energy: -198.5061846379
+--------------------------------------------+
! 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 1.4239324462 38.7471728817
2 1.4996708652 40.8081201006
3 1.5963920580 43.4400376406
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.082252191769498
@@ 1 2 -197.006513772770546
@@ 1 3 -196.909792579914040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9618 %
Double Excitation Contribution : 2.0382 %
||T1||/||T2|| : 6.9328
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 | | -0.692863 |
| 7 7 | 1 1 | 23 | | 0.692863 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.034622 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.034622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4251 %
Double Excitation Contribution : 7.5749 %
||T1||/||T2|| : 3.4931
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 | | 0.759979 |
| 6 6 | 1 1 | 21 | | 0.383812 |
| 7 7 | 1 1 | 23 | | 0.383812 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.121609 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.081363 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.121609 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.081363 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.066228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4999 %
Double Excitation Contribution : 4.5001 %
||T1||/||T2|| : 4.6067
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 | | -0.222599 |
| 2 2 | 1 1 | 11 | | -0.233350 |
| 3 3 | 1 1 | 13 | | -0.233350 |
| 5 5 | 1 1 | 15 | | 0.520422 |
| 6 6 | 1 1 | 21 | | -0.502352 |
| 7 7 | 1 1 | 23 | | -0.502352 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.072733 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.072733 |
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.043154 |
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | 0.043772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195448
Printed all double excitations greater than 0.042427
--------------------------
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 1.2955003624 35.2523581054
2 1.3716647084 37.3248953889
3 1.4906369552 40.5622949059
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.210684275538000
@@ 1 2 -197.134519929488732
@@ 1 3 -197.015547682725355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6550 %
Double Excitation Contribution (+/-): 0.1373 % / 0.2077 %
||T1||/||T2|| : 16.9946
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 | | -0.205677 |
| 3 3 | 1 1 | 13 | | -0.205677 |
| 5 5 | 1 1 | 15 | | -0.277164 |
| 6 6 | 1 1 | 21 | | 0.635813 |
| 7 7 | 1 1 | 23 | | 0.635813 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.013835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199655
Printed all double excitations greater than 0.011748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.1158 % / 0.3673 %
||T1||/||T2|| : 14.3530
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 | | -0.686114 |
| 7 7 | 1 1 | 23 | | 0.686114 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013901
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.5623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0123 %
Double Excitation Contribution (+/-): 0.1904 % / 0.7973 %
||T1||/||T2|| : 10.0125
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 | | 0.278796 |
| 5 5 | 1 1 | 15 | | 0.892675 |
| 6 6 | 1 1 | 21 | | 0.213224 |
| 7 7 | 1 1 | 23 | | 0.213224 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.026929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199010
Printed all double excitations greater than 0.019876
*******************************************************************************
--------------------------
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 0.7646311700 20.8066725464
2 1.3137939558 35.7501521033
3 1.7273244949 47.0028904862
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.741553467914883
@@ 2 2 -197.192390682163904
@@ 2 3 -196.778860143029391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7544 %
Double Excitation Contribution : 2.2456 %
||T1||/||T2|| : 6.5978
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 | | 0.975152 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.032038 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.030241 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.047030 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.036131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8687 %
Double Excitation Contribution : 3.1313 %
||T1||/||T2|| : 5.5620
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 | | 0.966502 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.036022 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.065985 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.048384 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.043285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8008 %
Double Excitation Contribution : 2.1992 %
||T1||/||T2|| : 6.6686
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 | | 0.976542 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.032556 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.033800 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.053105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029660
*******************************************************************************
--------------------------
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 0.7033114129 19.1380770755
2 1.2691535340 34.5354244339
3 1.6945043207 46.1098081173
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.802873225045261
@@ 2 2 -197.237031103981110
@@ 2 3 -196.811680317189968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3259 %
Double Excitation Contribution (+/-): 0.1679 % / 0.5062 %
||T1||/||T2|| : 12.1388
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 | | 0.972794 |
| 5 6 | 2 1 | 14 | | -0.202356 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.021443 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.020665 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.018736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0509 %
Double Excitation Contribution (+/-): 0.2104 % / 0.7387 %
||T1||/||T2|| : 10.2159
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 | | 0.967015 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.026281 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.020702 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.020303 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.020382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3861 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4813 %
||T1||/||T2|| : 12.7235
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 | | 0.962688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.016530 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015671
*******************************************************************************
--------------------------
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 0.7646311700 20.8066725464
2 1.3137939558 35.7501521033
3 1.7273244949 47.0028904862
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.741553467914883
@@ 3 2 -197.192390682163904
@@ 3 3 -196.778860143029362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7544 %
Double Excitation Contribution : 2.2456 %
||T1||/||T2|| : 6.5978
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 | | 0.975152 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.047030 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.032038 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.030241 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.036131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8687 %
Double Excitation Contribution : 3.1313 %
||T1||/||T2|| : 5.5620
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 | | 0.966502 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.043285 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.048384 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.065985 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.036022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196844
Printed all double excitations greater than 0.035391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8008 %
Double Excitation Contribution : 2.1992 %
||T1||/||T2|| : 6.6686
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 | | 0.976542 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.032556 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.033800 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.053105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029660
*******************************************************************************
--------------------------
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 0.7033114129 19.1380770755
2 1.2691535340 34.5354244339
3 1.6945043207 46.1098081173
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.802873225045289
@@ 3 2 -197.237031103981138
@@ 3 3 -196.811680317189968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3259 %
Double Excitation Contribution (+/-): 0.1679 % / 0.5062 %
||T1||/||T2|| : 12.1388
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 | | 0.972794 |
| 5 7 | 2 1 | 15 | | -0.202356 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.021443 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.018736 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.020665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0509 %
Double Excitation Contribution (+/-): 0.2104 % / 0.7387 %
||T1||/||T2|| : 10.2159
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 | | 0.967015 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.020702 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.026281 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.020303 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.020382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3861 %
Double Excitation Contribution (+/-): 0.1326 % / 0.4813 %
||T1||/||T2|| : 12.7235
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 | | 0.962688 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.016530 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.015671
*******************************************************************************
--------------------------
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 1.4139632688 38.4758977648
2 1.4239331325 38.7471915567
3 1.6971503471 46.1818101563
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.092221369187314
@@ 4 2 -197.082251505476108
@@ 4 3 -196.809034290862940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2694 %
Double Excitation Contribution : 1.7306 %
||T1||/||T2|| : 7.5355
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 | | 0.690718 |
| 7 6 | 1 1 | 8 | | -0.690718 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011271 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005621 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005734 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.009907 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009907 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005562 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005562 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006596 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006596 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011271 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.009907 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.009907 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.012689 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011690 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011690 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005621 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005734 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005562 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005562 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006596 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006596 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011690 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.012689 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011690 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007509 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007509 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007691 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007509 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007509 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007691 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007691 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007691 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006235 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006775 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006235 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006775 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007694 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.023640 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.017903 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.023640 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006235 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013486 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.013907 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009580 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006461 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007694 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012360 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007694 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006235 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009580 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006461 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012360 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007694 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.023640 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013486 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.017903 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.023640 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.013907 |
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | -0.005294 |
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | 0.005294 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006075 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007409 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007098 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007098 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.006855 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006746 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006746 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006075 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007409 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007098 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006746 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.006855 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007098 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006746 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007648 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007648 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007648 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007648 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008113 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.012719 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.012652 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017303 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010271 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022019 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011105 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006884 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.013703 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021040 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012432 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021040 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.013703 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.012652 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012432 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011105 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006884 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.013703 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017303 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010271 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008113 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022019 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.012719 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.013703 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008098 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008384 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.006388 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.008309 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009445 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.014456 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008098 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.016629 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008384 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.008309 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007525 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.014456 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016629 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.008309 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009445 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.008309 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.006388 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.005262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5730 %
Double Excitation Contribution : 2.4270 %
||T1||/||T2|| : 6.3405
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 | | 0.691487 |
| 7 6 | 1 1 | 8 | | 0.691487 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.054161 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.034554 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.034554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9176 %
Double Excitation Contribution : 99.0824 %
||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 3 | 1 1 | 5 | | -0.043501 |
| 3 2 | 1 1 | 3 | | -0.043501 |
| 6 7 | 1 1 | 10 | | 0.051399 |
| 7 6 | 1 1 | 8 | | 0.051399 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.892988 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.270473 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.270473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.019158
Printed all double excitations greater than 0.199080
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2533
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a 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 1.3716625428 37.3248364593
2 1.4120096075 38.4227359374
3 1.6557600566 45.0555230591
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.134522095111066
@@ 4 2 -197.094175030454750
@@ 4 3 -196.850424581356918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.1157 % / 0.3674 %
||T1||/||T2|| : 14.3524
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 | | 0.686114 |
| 7 6 | 1 1 | 8 | | 0.686114 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005435 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003331 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003321 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.003898 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002837 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002887 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003229 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006586 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002822 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004950 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004846 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004455 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002797 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002793 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003330 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005435 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004846 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004455 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004950 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006448 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003929 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005765 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003331 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003321 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.003898 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002837 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002887 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003229 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006586 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002822 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002797 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003330 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002793 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005765 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006448 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003929 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003684 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003684 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003797 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004011 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003797 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004030 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003754 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004391 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003754 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004030 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004391 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011666 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008949 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005597 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007391 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003089 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.007893 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006040 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007015 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003266 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004880 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003060 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003359 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002856 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006353 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003813 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003089 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003266 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004880 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003060 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003359 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002856 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006353 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003813 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007391 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.007893 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006040 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008949 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011666 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005597 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007015 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003500 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003600 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003497 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003371 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003500 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003600 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003497 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003371 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003743 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003242 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003743 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005278 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003621 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006245 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003090 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006045 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007416 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004747 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009530 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010527 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003176 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005181 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003341 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004192 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010747 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006151 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010747 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006760 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003090 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006045 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006151 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003176 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005181 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003341 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006760 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007416 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004747 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005278 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003621 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009530 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010527 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006245 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004192 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003286 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003658 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004361 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002875 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004197 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004227 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.006655 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003286 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006794 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003658 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.002798 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.006655 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006794 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004361 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004197 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004227 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.002798 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.002780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2378 %
Double Excitation Contribution (+/-): 0.1376 % / 0.6245 %
||T1||/||T2|| : 11.4107
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 | | -0.694071 |
| 7 6 | 1 1 | 8 | | 0.694071 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.031552 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.018805 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.018805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0086 %
Double Excitation Contribution (+/-): 0.4960 % / 95.4953 %
||T1||/||T2|| : 0.2044
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 | | 0.072783 |
| 3 2 | 1 1 | 3 | | -0.072783 |
| 6 7 | 1 1 | 10 | | -0.120584 |
| 7 6 | 1 1 | 8 | | 0.120584 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.881208 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.264901 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.264902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.040043
Printed all double excitations greater than 0.195950
*******************************************************************************
--------------------------
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 1.2103988161 32.9366272326
2 1.2705657467 34.5738526983
3 1.3237159909 36.0201444138
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.295785821822818
@@ 5 2 -197.235618891206656
@@ 5 3 -197.182468647020016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1461 %
Double Excitation Contribution : 1.8539 %
||T1||/||T2|| : 7.2759
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 | | 0.698559 |
| 3 7 | 1 1 | 24 | | -0.698559 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042709 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.042709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.027232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6366 %
Double Excitation Contribution : 2.3634 %
||T1||/||T2|| : 6.4274
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 | | 0.331809 |
| 3 7 | 1 1 | 24 | | 0.331809 |
| 5 1 | 1 2 | 7 | | 0.852819 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.040496 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.032770 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.062752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5677 %
Double Excitation Contribution : 2.4323 %
||T1||/||T2|| : 6.3335
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 | | 0.604898 |
| 3 7 | 1 1 | 24 | | 0.604898 |
| 5 1 | 1 2 | 7 | | -0.453176 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.034188 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.038671 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.038671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197553
Printed all double excitations greater than 0.031192
*******************************************************************************
--------------------------
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 1.1139462541 30.3120195086
2 1.1693435070 31.8194554419
3 1.2033622118 32.7451514883
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.392238383875394
@@ 5 2 -197.336841130958049
@@ 5 3 -197.302822426165903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5529 %
Double Excitation Contribution (+/-): 0.1368 % / 0.3103 %
||T1||/||T2|| : 14.9222
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 | | 0.685040 |
| 3 7 | 1 1 | 24 | | 0.685040 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.014584 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199552
Printed all double excitations greater than 0.013373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4540 %
Double Excitation Contribution (+/-): 0.1401 % / 0.4058 %
||T1||/||T2|| : 13.4969
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 | | -0.700475 |
| 3 7 | 1 1 | 24 | | 0.700475 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.014938 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015767 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.014938 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2968 %
Double Excitation Contribution (+/-): 0.1907 % / 0.5125 %
||T1||/||T2|| : 11.8834
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 | | 0.960682 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.016952 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.017535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016771
*******************************************************************************
--------------------------
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 1.1832745076 32.1985372530
2 1.3330273218 36.2735186152
3 1.4117651545 38.4160840326
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.322910130307804
@@ 6 2 -197.173157316163753
@@ 6 3 -197.094419483464748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2123 %
Double Excitation Contribution : 2.7877 %
||T1||/||T2|| : 5.9052
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 | | 0.961928 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.042819 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.045606 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.049292 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.034079 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3756 %
Double Excitation Contribution : 3.6244 %
||T1||/||T2|| : 5.1566
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 | | 0.934304 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.048337 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.058925 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.067440 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.047798 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.050536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2475 %
Double Excitation Contribution : 2.7525 %
||T1||/||T2|| : 5.9440
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 | | 0.960960 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.046957 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035212 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.038838 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033181
*******************************************************************************
--------------------------
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 1.1736413914 31.9364068262
2 1.2727690285 34.6338070457
3 1.3705359123 37.2941792831
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.332543246535323
@@ 6 2 -197.233415609415459
@@ 6 3 -197.135648725640806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5547 %
||T1||/||T2|| : 11.9634
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 | | 0.956479 |
| 5 2 | 1 1 | 5 | | 0.276877 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.016837 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.020973 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.017377 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0103 %
Double Excitation Contribution (+/-): 0.2238 % / 0.7659 %
||T1||/||T2|| : 10.0022
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 | | -0.249479 |
| 1 6 | 2 1 | 15 | | 0.345038 |
| 5 2 | 1 1 | 5 | | 0.873157 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026744 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.036108 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1497 %
Double Excitation Contribution (+/-): 0.2213 % / 0.6290 %
||T1||/||T2|| : 10.7985
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 | | 0.919150 |
| 5 2 | 1 1 | 5 | | -0.284905 |
| 5 2 | 2 1 | 6 | | 0.203939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.026610 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.021511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018442
*******************************************************************************
--------------------------
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 1.1832745076 32.1985372530
2 1.3330273218 36.2735186152
3 1.4117651545 38.4160840326
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.322910130307804
@@ 7 2 -197.173157316163753
@@ 7 3 -197.094419483464748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.1985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2123 %
Double Excitation Contribution : 2.7877 %
||T1||/||T2|| : 5.9052
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 | | 0.961928 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.045606 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.042819 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033812 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.034079 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.049292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3756 %
Double Excitation Contribution : 3.6244 %
||T1||/||T2|| : 5.1566
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 | | 0.934304 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.048337 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.058925 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.067440 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.047798 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.050536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2475 %
Double Excitation Contribution : 2.7525 %
||T1||/||T2|| : 5.9440
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 | | 0.960960 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.046957 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035212 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.038838 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197228
Printed all double excitations greater than 0.033181
*******************************************************************************
--------------------------
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 1.1736413914 31.9364068262
2 1.2727690285 34.6338070457
3 1.3705359123 37.2941792831
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.332543246535323
@@ 7 2 -197.233415609415459
@@ 7 3 -197.135648725640806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3062 %
Double Excitation Contribution (+/-): 0.1392 % / 0.5547 %
||T1||/||T2|| : 11.9634
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 | | 0.956479 |
| 5 3 | 1 1 | 6 | | 0.276877 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.016837 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017510 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.017377 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.020973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0103 %
Double Excitation Contribution (+/-): 0.2238 % / 0.7659 %
||T1||/||T2|| : 10.0022
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 | | -0.249479 |
| 1 7 | 2 1 | 16 | | 0.345038 |
| 5 3 | 1 1 | 6 | | 0.873157 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026744 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.036108 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1497 %
Double Excitation Contribution (+/-): 0.2213 % / 0.6290 %
||T1||/||T2|| : 10.7985
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 | | 0.919150 |
| 5 3 | 1 1 | 6 | | -0.284905 |
| 5 3 | 2 1 | 7 | | 0.203939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.026610 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.021511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018442
*******************************************************************************
--------------------------
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 1.2065824644 32.8327790187
2 1.2103988162 32.9366272346
3 2.0003519108 54.4323444013
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.299602173579302
@@ 8 2 -197.295785821750997
@@ 8 3 -196.505832727088546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2266 %
Double Excitation Contribution : 1.7734 %
||T1||/||T2|| : 7.4423
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 | | -0.698315 |
| 3 6 | 1 1 | 8 | | 0.698315 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014210 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014210 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.008677 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.008677 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007539 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012305 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012305 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008810 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008810 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007539 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.011952 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.023724 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.023724 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016306 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.016306 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.008808 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.008808 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.011952 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016611 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012773 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005330 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.006793 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012773 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016611 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.006793 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.005330 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013333 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013333 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006073 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006073 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006857 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.021726 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.019584 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.009770 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006857 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019584 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.021726 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007838 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007838 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011332 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011332 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013640 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011133 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013640 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011133 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.009770 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008167 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008167 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006567 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.008175 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.005756 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.006517 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011320 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009804 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005924 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009804 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011557 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.010918 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011557 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007441 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.007857 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007245 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007445 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006502 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007445 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006502 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007254 |
| 5 5 2 7 | 3 1 1 1 | 7 14 | 529 | 0.005383 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007764 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008215 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007764 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008754 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007663 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.005833 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007511 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.005847 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008754 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006263 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006600 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006263 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006600 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006567 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.008175 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.006517 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.005756 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011320 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005924 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009804 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009804 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010918 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011557 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011557 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007441 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007445 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006502 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.007857 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007245 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007445 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006502 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007254 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008215 |
| 5 5 3 6 | 1 3 1 1 | 6 15 | 908 | -0.005383 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007764 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007764 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006263 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007663 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007511 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006263 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.005833 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.005847 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006600 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008754 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008754 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006600 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.022735 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015330 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016403 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006857 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017471 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008038 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006743 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006104 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011831 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007838 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006857 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006743 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006104 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.011831 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007838 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016403 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017471 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015330 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.022735 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.005327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1461 %
Double Excitation Contribution : 1.8539 %
||T1||/||T2|| : 7.2759
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 | | 0.698559 |
| 3 6 | 1 1 | 8 | | 0.698559 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014166 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014166 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.008950 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.008950 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007595 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012212 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012212 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009109 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009109 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007595 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.012151 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.023935 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.023935 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.016784 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.016784 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.008937 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.008937 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012151 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017226 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013120 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.006967 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013120 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017226 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.006967 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013901 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013901 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006179 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006179 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.026495 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.020640 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.010743 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020640 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.026495 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.005565 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.005565 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013743 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.010882 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.013743 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.010882 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010743 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008379 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008379 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006706 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.005771 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006333 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011120 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009696 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005535 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009601 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008505 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010449 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011387 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007265 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008150 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007068 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007410 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006405 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.005558 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007542 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007197 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007438 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013227 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.009984 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012650 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.010085 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006067 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006495 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006706 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.005771 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006333 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011120 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005535 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009601 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009696 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010449 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011387 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008505 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007265 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008150 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007068 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007410 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006405 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.005558 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007197 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007438 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007542 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006067 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013227 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012650 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.009984 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.010085 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006495 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008639 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023364 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020791 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.014944 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006811 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017491 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007780 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006934 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006141 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012002 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007755 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006811 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.006934 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006141 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012002 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007755 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.014944 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017491 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020791 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023364 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.005446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 54.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2756 %
Double Excitation Contribution : 5.7244 %
||T1||/||T2|| : 4.0582
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 | | -0.684966 |
| 7 2 | 1 1 | 3 | | 0.685280 |
+-----------------------------------------------------------------------------+
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.056070 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.056044 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.082961 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.082954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194191
Printed all double excitations greater than 0.047851
*******************************************************************************
--------------------------
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 1.1693441531 31.8194730250
2 1.2071168852 32.8473213494
3 1.9765896295 53.7857398337
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.336840484788894
@@ 8 2 -197.299067752743326
@@ 8 3 -196.529595008441959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4540 %
Double Excitation Contribution (+/-): 0.1401 % / 0.4058 %
||T1||/||T2|| : 13.4967
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 | | 0.700476 |
| 3 6 | 1 1 | 8 | | 0.700476 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.006985 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.006985 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003431 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004009 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003431 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004009 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003752 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006016 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006016 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003354 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004171 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003354 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004171 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003752 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004440 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.005707 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.011783 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.011783 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007200 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007469 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007200 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007469 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004296 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004296 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004440 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.005707 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008099 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.005994 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003515 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003511 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.003790 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.005994 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008099 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003511 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006698 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006698 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003364 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003364 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010121 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006595 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.003856 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004673 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006595 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010121 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006743 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004674 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004674 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009878 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006743 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006716 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.004999 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005445 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005158 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006716 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.004999 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005445 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004673 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003608 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003608 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003748 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003409 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.005991 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003824 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003825 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010740 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003029 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005508 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004913 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005610 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004638 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003046 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005739 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007771 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004491 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003298 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004128 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003651 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003604 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003734 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003295 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003561 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003654 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004028 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003923 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003026 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003715 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003577 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005216 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004363 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003087 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003301 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003748 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003409 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.005991 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003825 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010740 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.003824 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003029 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005508 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005610 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004638 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004913 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007771 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004491 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003298 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004128 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003046 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005739 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003651 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003734 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003295 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003604 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003561 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004028 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003923 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003654 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003026 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003715 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003577 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003087 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004363 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003301 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.003790 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003515 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012220 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007912 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005158 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009878 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.007887 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003433 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005250 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.003856 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003993 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003557 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003164 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006204 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003914 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003433 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003557 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003164 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006204 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003914 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007887 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005250 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007912 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012220 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.002956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3660 %
Double Excitation Contribution (+/-): 0.1694 % / 0.4647 %
||T1||/||T2|| : 12.5188
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 | | 0.702287 |
| 3 6 | 1 1 | 8 | | -0.702287 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007087 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007087 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003721 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004337 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003721 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004337 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003835 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006086 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006086 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003587 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004491 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003587 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004491 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003835 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004498 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006015 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012061 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012061 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007680 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008052 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007680 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008052 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004485 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004485 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.004498 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006015 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008493 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006231 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003464 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003728 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.003981 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006231 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008493 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003728 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007055 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007055 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003671 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003671 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003463 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.012664 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007147 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004658 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005312 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003463 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007147 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003281 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.012664 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003939 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007373 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003939 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010762 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007373 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.006863 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005395 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005408 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005311 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006863 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005395 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005408 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005312 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003868 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003868 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003701 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003442 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006222 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003226 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003820 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010934 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | (-) 485 | 0.003266 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005708 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004886 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005713 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004886 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004329 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008473 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004737 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003649 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004329 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003689 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003714 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003829 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003859 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003829 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007584 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006887 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.005695 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005001 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008302 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006873 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006244 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005330 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003701 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003442 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006222 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003820 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010934 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003226 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | (-) 846 | -0.003266 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005708 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005713 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004886 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004886 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.008473 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004737 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003649 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004329 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004329 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003689 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003714 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003859 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003829 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003829 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006887 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006873 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005001 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005330 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.003981 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003464 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.012703 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003281 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010634 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005311 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010762 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007130 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003463 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005116 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004658 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003899 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003610 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003188 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006281 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003939 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003463 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003610 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003188 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006281 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003939 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007130 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005116 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010634 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012703 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.7857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3947 %
Double Excitation Contribution (+/-): 0.3027 % / 1.3026 %
||T1||/||T2|| : 7.8291
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 | | 0.698113 |
| 7 2 | 1 1 | 3 | | 0.698117 |
+-----------------------------------------------------------------------------+
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.028742 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.028742 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.033163 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.033162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025340
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 : -198.5061846379384178
Iter. 1: Coupled cluster CC3 energy : -198.5098932400094895
Iter. 2: Coupled cluster CC3 energy : -198.5097997616362306
Iter. 3: Coupled cluster CC3 energy : -198.5098409306540646
Iter. 4: Coupled cluster CC3 energy : -198.5098427835134487
Iter. 5: Coupled cluster CC3 energy : -198.5098418561272240
Iter. 6: Coupled cluster CC3 energy : -198.5098418881140390
Iter. 7: Coupled cluster CC3 energy : -198.5098418925732062
CC3 energy converged to within 0.10D-07 is -198.509841892573
Final 2-norm of the CC vector function: 5.86355069D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.5061846379
Total CC3 energy: -198.5098418926
+--------------------------------------------+
! 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= 1.596392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4234609199 38.7343419981
2 1.4823009350 40.3354602575
3 1.5544898292 42.2998199931
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.086380972717109
@@ 1 2 -197.027540957557989
@@ 1 3 -196.955352063362113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7852 %
Double Excitation Contribution : 3.2148 %
||T1||/||T2|| : 5.4869
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 | | -0.688133 |
| 7 7 | 1 1 | 23 | | 0.688133 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.063054 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.056198 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.063054 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.056198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196759
Printed all double excitations greater than 0.035860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9105 %
Double Excitation Contribution : 21.0895 %
||T1||/||T2|| : 1.9343
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 | | 0.725983 |
| 6 6 | 1 1 | 21 | | 0.335136 |
| 7 7 | 1 1 | 23 | | 0.335136 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.252848 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.147918 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.252848 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.147918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.177663
Printed all double excitations greater than 0.091847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8809 %
Double Excitation Contribution : 96.1191 %
||T1||/||T2|| : 0.2009
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 | | -0.133438 |
| 7 7 | 1 1 | 23 | | 0.133438 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.598268 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.314843 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598268 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.314843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.039400
Printed all double excitations greater than 0.196081
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= 1.554490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423474 38.734691
2 1.482598 40.343537
3 1.555730 42.333570
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= 1.555730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423474 38.734690
2 1.482594 40.343426
3 1.555697 42.332663
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.954145102823929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8092 %
Double Excitation Contribution : 3.1908 %
||T1||/||T2|| : 5.5082
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 | | -0.688218 |
| 7 7 | 1 1 | 23 | | 0.688218 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.062428 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.055895 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.062428 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.055895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.035726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.1508 %
Double Excitation Contribution : 20.8492 %
||T1||/||T2|| : 1.9484
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 | | 0.726739 |
| 6 6 | 1 1 | 21 | | 0.335951 |
| 7 7 | 1 1 | 23 | | 0.335951 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.250991 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.147140 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.250991 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.147140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.177933
Printed all double excitations greater than 0.091322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8264 %
Double Excitation Contribution : 96.1736 %
||T1||/||T2|| : 0.1995
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 | | -0.132438 |
| 7 7 | 1 1 | 23 | | 0.132438 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.598112 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.315480 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.598112 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.315480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.039122
Printed all double excitations greater than 0.196136
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= 1.482594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423492 38.735188
2 1.483087 40.356851
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= 1.483087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423492 38.735190
2 1.483085 40.356809
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.026756398362323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8491 %
Double Excitation Contribution : 3.1509 %
||T1||/||T2|| : 5.5441
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 | | -0.688372 |
| 7 7 | 1 1 | 23 | | 0.688372 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.061373 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.055380 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.061373 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.055380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 40.3568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5470 %
Double Excitation Contribution : 20.4530 %
||T1||/||T2|| : 1.9721
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 | | 0.727920 |
| 6 6 | 1 1 | 21 | | 0.337357 |
| 7 7 | 1 1 | 23 | | 0.337357 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.247895 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.145859 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.247895 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.145859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.178378
Printed all double excitations greater than 0.090450
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.423492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.423508 38.735614
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.086334241308350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8798 %
Double Excitation Contribution : 3.1202 %
||T1||/||T2|| : 5.5722
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 | | -0.688480 |
| 7 7 | 1 1 | 23 | | 0.688480 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.060568 |
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | -0.054971 |
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.060568 |
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.054971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196855
Printed all double excitations greater than 0.035328
--------------------------
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= 1.490637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2968134192 35.2880881996
2 1.3724371129 37.3459135826
3 1.4941271288 40.6572673609
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.213028473333395
@@ 1 2 -197.137404779693441
@@ 1 3 -197.015714763749514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6316 %
Double Excitation Contribution (+/-): 0.1460 % / 0.2224 %
||T1||/||T2|| : 16.4459
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 | | -0.208263 |
| 3 3 | 1 1 | 13 | | -0.208263 |
| 5 5 | 1 1 | 15 | | -0.273310 |
| 6 6 | 1 1 | 21 | | 0.635807 |
| 7 7 | 1 1 | 23 | | 0.635807 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.1254 % / 0.3918 %
||T1||/||T2|| : 13.8694
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 | | -0.685087 |
| 7 7 | 1 1 | 23 | | 0.685087 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9037 %
Double Excitation Contribution (+/-): 0.2141 % / 0.8822 %
||T1||/||T2|| : 9.4983
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 | | 0.280162 |
| 5 5 | 1 1 | 15 | | 0.892507 |
| 6 6 | 1 1 | 21 | | 0.210318 |
| 7 7 | 1 1 | 23 | | 0.210318 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.028643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020941
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= 1.494127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.296815 35.288141
2 1.372439 37.345963
3 1.494132 40.657401
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.015709852592636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6316 %
Double Excitation Contribution (+/-): 0.1460 % / 0.2224 %
||T1||/||T2|| : 16.4459
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 | | -0.208263 |
| 3 3 | 1 1 | 13 | | -0.208263 |
| 5 5 | 1 1 | 15 | | -0.273307 |
| 6 6 | 1 1 | 21 | | 0.635808 |
| 7 7 | 1 1 | 23 | | 0.635808 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199631
Printed all double excitations greater than 0.012139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.1254 % / 0.3918 %
||T1||/||T2|| : 13.8694
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 | | -0.685087 |
| 7 7 | 1 1 | 23 | | 0.685087 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.014383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9037 %
Double Excitation Contribution (+/-): 0.2141 % / 0.8822 %
||T1||/||T2|| : 9.4983
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 | | 0.280162 |
| 5 5 | 1 1 | 15 | | 0.892508 |
| 6 6 | 1 1 | 21 | | 0.210316 |
| 7 7 | 1 1 | 23 | | 0.210316 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.028643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020941
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= 1.372439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.296775 35.287034
2 1.372414 37.345280
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.137428075056192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6322 %
Double Excitation Contribution (+/-): 0.1457 % / 0.2221 %
||T1||/||T2|| : 16.4587
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 | | -0.208228 |
| 3 3 | 1 1 | 13 | | -0.208228 |
| 5 5 | 1 1 | 15 | | -0.273333 |
| 6 6 | 1 1 | 21 | | 0.635816 |
| 7 7 | 1 1 | 23 | | 0.635816 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4837 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3912 %
||T1||/||T2|| : 13.8807
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 | | -0.685101 |
| 7 7 | 1 1 | 23 | | 0.685101 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014371
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.296775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.296752 35.286421
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.213089758933961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 35.2864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6326 %
Double Excitation Contribution (+/-): 0.1455 % / 0.2219 %
||T1||/||T2|| : 16.4680
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 | | -0.208201 |
| 3 3 | 1 1 | 13 | | -0.208201 |
| 5 5 | 1 1 | 15 | | -0.273369 |
| 6 6 | 1 1 | 21 | | 0.635819 |
| 7 7 | 1 1 | 23 | | 0.635819 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199632
Printed all double excitations greater than 0.012122
*******************************************************************************
--------------------------
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= 1.727324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7684679858 20.9110776144
2 1.3135910547 35.7446308846
3 1.7274313992 47.0057994997
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.741373906783707
@@ 2 2 -197.196250837858997
@@ 2 3 -196.782410493383423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5273 %
Double Excitation Contribution : 2.4727 %
||T1||/||T2|| : 6.2802
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 | | 0.973107 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.034182 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031933 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051544 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3942 %
Double Excitation Contribution : 3.6058 %
||T1||/||T2|| : 5.1704
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 | | 0.962516 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039967 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.074388 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055205 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution : 2.3976 %
||T1||/||T2|| : 6.3804
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 | | 0.975537 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033878 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.034878 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
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= 1.727431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768468 20.911081
2 1.313591 35.744631
3 1.727431 47.005800
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 -196.782410466122968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5273 %
Double Excitation Contribution : 2.4727 %
||T1||/||T2|| : 6.2802
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 | | 0.973107 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.034182 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031933 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051544 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3942 %
Double Excitation Contribution : 3.6058 %
||T1||/||T2|| : 5.1704
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 | | 0.962516 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039967 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.074388 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.055205 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution : 2.3976 %
||T1||/||T2|| : 6.3804
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 | | 0.975537 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033878 |
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.034878 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
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= 1.313591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768053 20.899785
2 1.313654 35.746350
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.196187655627853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5473 %
Double Excitation Contribution : 2.4527 %
||T1||/||T2|| : 6.3064
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 | | 0.973308 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.033940 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031788 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.051145 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4362 %
Double Excitation Contribution : 3.5638 %
||T1||/||T2|| : 5.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 14 | | 0.962913 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 2 1 1 | 9 16 | 294 | -0.039599 |
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.073613 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.054536 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.049134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037756
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767636 20.888449
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767636 20.888440
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 -197.742205816544129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5691 %
Double Excitation Contribution : 2.4309 %
||T1||/||T2|| : 6.3353
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 | | 0.973520 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.033682 |
| 4 5 3 5 | 1 4 1 1 | 10 18 | 333 | 0.031631 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.050692 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.037458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031183
*******************************************************************************
--------------------------
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= 1.694504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7070869655 19.2408150892
2 1.2691365518 34.5349623248
3 1.6946633293 46.1141349612
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.802754927030918
@@ 2 2 -197.240705340814031
@@ 2 3 -196.815178563234440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
||T1||/||T2|| : 11.5952
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 | | 0.971151 |
| 5 6 | 2 1 | 14 | | -0.208241 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023056 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021852 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
||T1||/||T2|| : 9.5336
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 | | 0.963891 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022031 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021452 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029904 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024185 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021142 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
||T1||/||T2|| : 12.1451
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 | | 0.962376 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017304 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.024116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016412
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= 1.694663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707087 19.240822
2 1.269137 34.534966
3 1.694663 46.114137
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 -196.815178490342106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
||T1||/||T2|| : 11.5952
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 | | 0.971151 |
| 5 6 | 2 1 | 14 | | -0.208241 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023056 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021852 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
||T1||/||T2|| : 9.5336
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 | | 0.963891 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022031 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021452 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029904 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.024185 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021142 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
||T1||/||T2|| : 12.1451
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 | | 0.962376 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017304 |
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.024116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016412
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= 1.269137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706690 19.230016
2 1.269156 34.535482
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.240686239260356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2673 %
Double Excitation Contribution (+/-): 0.1821 % / 0.5506 %
||T1||/||T2|| : 11.6400
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 | | 0.971329 |
| 5 6 | 2 1 | 14 | | -0.207573 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022903 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021750 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9240 %
Double Excitation Contribution (+/-): 0.2353 % / 0.8407 %
||T1||/||T2|| : 9.5884
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 | | 0.964233 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.021750 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.021161 |
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.029561 |
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.023864 |
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.021080 |
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.021609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020746
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706294 19.219225
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706293 19.219214
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 -197.803548750161951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2736 %
Double Excitation Contribution (+/-): 0.1806 % / 0.5458 %
||T1||/||T2|| : 11.6902
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 | | 0.971515 |
| 5 6 | 2 1 | 14 | | -0.206877 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.022716 |
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.021626 |
| 2 5 5 1 | 2 6 1 1 | 13 6 | (-) 773 | 0.019446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017046
*******************************************************************************
--------------------------
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= 1.727324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7684679858 20.9110776144
2 1.3135910547 35.7446308846
3 1.7274313992 47.0057994997
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.741373906783707
@@ 3 2 -197.196250837858997
@@ 3 3 -196.782410493383423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5273 %
Double Excitation Contribution : 2.4727 %
||T1||/||T2|| : 6.2802
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 | | 0.973107 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051544 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.034182 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031933 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3942 %
Double Excitation Contribution : 3.6058 %
||T1||/||T2|| : 5.1704
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 | | 0.962516 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049770 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055205 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.074388 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution : 2.3976 %
||T1||/||T2|| : 6.3804
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 | | 0.975537 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033878 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.034878 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
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= 1.727431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768468 20.911081
2 1.313591 35.744631
3 1.727431 47.005800
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 -196.782410466122968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5273 %
Double Excitation Contribution : 2.4727 %
||T1||/||T2|| : 6.2802
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 | | 0.973107 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051544 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.034182 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031933 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197512
Printed all double excitations greater than 0.031450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3942 %
Double Excitation Contribution : 3.6058 %
||T1||/||T2|| : 5.1704
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 | | 0.962516 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049770 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.055205 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.074388 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196361
Printed all double excitations greater than 0.037978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 47.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6024 %
Double Excitation Contribution : 2.3976 %
||T1||/||T2|| : 6.3804
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 | | 0.975537 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033878 |
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.034878 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197588
Printed all double excitations greater than 0.030968
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= 1.313591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768053 20.899785
2 1.313654 35.746350
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.196187655627881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5473 %
Double Excitation Contribution : 2.4527 %
||T1||/||T2|| : 6.3064
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 | | 0.973308 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.051145 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.033940 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031788 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197532
Printed all double excitations greater than 0.031323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 35.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4362 %
Double Excitation Contribution : 3.5638 %
||T1||/||T2|| : 5.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 15 | | 0.962913 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.049134 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.054536 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.073613 |
| 5 5 7 5 | 1 3 1 1 | 14 17 | 318 | -0.039599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196404
Printed all double excitations greater than 0.037756
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767636 20.888449
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767636 20.888440
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 -197.742205816544129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5691 %
Double Excitation Contribution : 2.4309 %
||T1||/||T2|| : 6.3353
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 | | 0.973520 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.050692 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.033682 |
| 5 5 7 5 | 4 5 1 1 | 17 19 | 359 | 0.031631 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.037458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031183
*******************************************************************************
--------------------------
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= 1.694504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7070869655 19.2408150892
2 1.2691365518 34.5349623248
3 1.6946633293 46.1141349612
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.802754927030918
@@ 3 2 -197.240705340814031
@@ 3 3 -196.815178563234440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
||T1||/||T2|| : 11.5952
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 | | 0.971151 |
| 5 7 | 2 1 | 15 | | -0.208241 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023056 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019562 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
||T1||/||T2|| : 9.5336
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 | | 0.963891 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024185 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029904 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022031 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021452 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021142 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
||T1||/||T2|| : 12.1451
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 | | 0.962376 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017304 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.024116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016412
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= 1.694663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.707087 19.240822
2 1.269137 34.534966
3 1.694663 46.114137
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 -196.815178490342106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2617 %
Double Excitation Contribution (+/-): 0.1835 % / 0.5548 %
||T1||/||T2|| : 11.5952
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 | | 0.971151 |
| 5 7 | 2 1 | 15 | | -0.208241 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023056 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019562 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199260
Printed all double excitations greater than 0.017185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9117 %
Double Excitation Contribution (+/-): 0.2378 % / 0.8505 %
||T1||/||T2|| : 9.5336
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 | | 0.963891 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.024185 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029904 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022031 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021452 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021142 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.1141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3266 %
Double Excitation Contribution (+/-): 0.1458 % / 0.5276 %
||T1||/||T2|| : 12.1451
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 | | 0.962376 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017304 |
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.024116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016412
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= 1.269137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706690 19.230016
2 1.269156 34.535482
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.240686239260356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2673 %
Double Excitation Contribution (+/-): 0.1821 % / 0.5506 %
||T1||/||T2|| : 11.6400
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 | | 0.971329 |
| 5 7 | 2 1 | 15 | | -0.207573 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022903 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019507 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.017119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9240 %
Double Excitation Contribution (+/-): 0.2353 % / 0.8407 %
||T1||/||T2|| : 9.5884
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 | | 0.964233 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.023864 |
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.029561 |
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.021750 |
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.021161 |
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.021080 |
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.021609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020746
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706294 19.219225
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706293 19.219214
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 -197.803548750161951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2736 %
Double Excitation Contribution (+/-): 0.1806 % / 0.5458 %
||T1||/||T2|| : 11.6902
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 | | 0.971515 |
| 5 7 | 2 1 | 15 | | -0.206877 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.022716 |
| 1 5 7 1 | 5 1 1 2 | 19 7 | (-) 798 | 0.019446 |
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.021626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017046
*******************************************************************************
--------------------------
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= 1.697150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.4149471246 38.5026698434
2 1.4234305735 38.7335162331
3 1.5513972775 42.2156673804
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.094894768003456
@@ 4 2 -197.086411319023824
@@ 4 3 -196.958444615069425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1487 %
Double Excitation Contribution : 1.8513 %
||T1||/||T2|| : 7.2811
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 | | 0.689518 |
| 7 6 | 1 1 | 8 | | -0.689518 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011432 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005821 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005822 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010037 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010037 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005746 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005746 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006670 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006670 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011432 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010037 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010037 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013496 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011836 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011836 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005821 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005822 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005746 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005746 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006670 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006670 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011836 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013496 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011836 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007749 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005518 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007749 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007777 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005518 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007749 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007749 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007777 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007777 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007777 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006362 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006493 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006362 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006493 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007834 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024315 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018202 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024315 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006362 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013647 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014343 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009478 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007834 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012714 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007834 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006362 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009478 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012714 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007834 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024315 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013647 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018202 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024315 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014343 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006265 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007557 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007212 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007212 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007136 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006860 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006860 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006265 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007557 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007212 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006860 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007136 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007212 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006860 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007884 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007884 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007884 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007884 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008828 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013084 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013123 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018029 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010509 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022807 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011386 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014022 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021892 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012690 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021892 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014022 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013123 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012690 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011386 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014022 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.018029 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010509 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008828 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022807 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013084 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014022 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008802 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008558 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007423 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010361 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009712 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.016037 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005807 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008802 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017774 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008558 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010361 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007719 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.016037 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017774 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005807 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010361 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009712 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010361 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007423 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.005443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6473 %
Double Excitation Contribution : 4.3527 %
||T1||/||T2|| : 4.6877
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 | | 0.684069 |
| 7 6 | 1 1 | 8 | | 0.684069 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.128668 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.056682 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.056682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3235 %
Double Excitation Contribution : 97.6765 %
||T1||/||T2|| : 0.1542
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 | | 0.103385 |
| 7 6 | 1 1 | 8 | | 0.103385 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.909632 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.237924 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.237924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.030486
Printed all double excitations greater than 0.197663
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= 1.551397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.414908 38.501593
2 1.423474 38.734695
3 1.555823 42.336098
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= 1.555823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.414909 38.501642
2 1.423473 38.734679
3 1.555693 42.332570
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= 1.555693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.414909 38.501640
2 1.423473 38.734680
3 1.555697 42.332674
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.954144711656198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1525 %
Double Excitation Contribution : 1.8475 %
||T1||/||T2|| : 7.2888
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 | | 0.689546 |
| 7 6 | 1 1 | 8 | | -0.689546 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011429 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005816 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005821 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010034 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010034 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005743 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005743 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006669 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006669 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011429 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010034 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010034 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013476 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011833 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011833 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005816 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005821 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005743 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005743 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006669 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006669 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011833 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013476 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011833 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007744 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005507 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007744 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007775 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005507 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007744 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007744 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007775 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007775 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007775 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006360 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006502 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006360 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006502 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007832 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024285 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018178 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024285 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006360 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013628 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014330 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009474 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007832 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012699 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007832 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006360 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009474 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012699 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007832 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024285 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013628 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018178 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024285 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014330 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006260 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007554 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007210 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007210 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007129 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006858 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006858 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006260 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007554 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007210 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006858 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007129 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007210 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006858 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007879 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007879 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007879 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007879 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008810 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013073 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013112 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.018000 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010507 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022788 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011383 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014010 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021860 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012688 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021860 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014010 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013112 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012688 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011383 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014010 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.018000 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010507 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008810 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022788 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013073 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014010 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008782 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008556 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007396 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010299 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009707 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015996 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005788 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008782 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017745 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008556 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010299 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007715 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015996 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017745 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005788 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010299 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009707 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010299 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007396 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.005437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7900 %
Double Excitation Contribution : 4.2100 %
||T1||/||T2|| : 4.7700
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 | | 0.684586 |
| 7 6 | 1 1 | 8 | | 0.684586 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.124211 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.055598 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.055598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2100 %
Double Excitation Contribution : 97.7900 %
||T1||/||T2|| : 0.1503
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 | | 0.100654 |
| 7 6 | 1 1 | 8 | | 0.100654 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.909098 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | -0.239779 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | -0.239779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.029732
Printed all double excitations greater than 0.197778
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= 1.423473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.414876 38.500736
2 1.423506 38.735568
Converged root to diff. -0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.086335918246817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1557 %
Double Excitation Contribution : 1.8443 %
||T1||/||T2|| : 7.2952
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 | | 0.689571 |
| 7 6 | 1 1 | 8 | | -0.689571 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011426 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005813 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005820 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010032 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010032 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005740 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005740 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006668 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006668 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011426 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010032 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010032 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013456 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011831 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011831 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005813 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005820 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005740 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005740 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006668 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006668 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011831 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013456 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011831 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007741 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005497 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007741 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007774 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005497 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007741 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007741 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007774 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007774 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007774 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006358 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006508 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006358 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006508 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007830 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024258 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018162 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024258 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006358 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013615 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014316 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009472 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007830 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012688 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007830 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006358 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009472 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012688 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007830 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024258 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013615 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018162 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024258 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014316 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006256 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007551 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007208 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007208 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007123 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006856 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006856 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006256 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007551 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007208 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006856 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007123 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007208 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006856 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007876 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007876 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007876 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007876 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008796 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013064 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013103 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017977 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010503 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022772 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011379 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014000 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021835 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012683 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021835 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014000 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013103 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012683 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011379 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014000 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017977 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010503 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008796 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022772 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013064 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014000 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008768 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008555 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007373 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010247 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009704 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015955 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005775 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008768 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017724 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008555 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010247 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007713 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015955 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017724 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005775 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010247 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009704 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010247 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007373 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.005432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.7356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9043 %
Double Excitation Contribution : 4.0957 %
||T1||/||T2|| : 4.8390
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 | | 0.685010 |
| 7 6 | 1 1 | 8 | | 0.685010 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.120534 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.054700 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.054700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040475
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.414876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.414873 38.500647
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.094969093632301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 38.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1557 %
Double Excitation Contribution : 1.8443 %
||T1||/||T2|| : 7.2952
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 | | 0.689571 |
| 7 6 | 1 1 | 8 | | -0.689571 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.011426 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | -0.005813 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | 0.005820 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.010032 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.010032 |
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | -0.005740 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | -0.005740 |
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | 0.006668 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | 0.006668 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | -0.011426 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | 0.010032 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | -0.010032 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | 0.013456 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | 0.011831 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | -0.011831 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.005813 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005820 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | -0.005740 |
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | 0.005740 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.006668 |
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.006668 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.011831 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.013456 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.011831 |
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | -0.007741 |
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005497 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | -0.007741 |
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | 0.007774 |
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | -0.005497 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | -0.007741 |
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.007741 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | 0.007774 |
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.007774 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | 0.007774 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | -0.006358 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | 0.006508 |
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | 0.006358 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | -0.006508 |
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | -0.007830 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | -0.024258 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | 0.018162 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | -0.024258 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | 0.006358 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | 0.013615 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | 0.014316 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | 0.009472 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | -0.006475 |
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | 0.007830 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | 0.012688 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | 0.007830 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.006358 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.009472 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.006475 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.012688 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.007830 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.024258 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.013615 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.018162 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.024258 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.014316 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | 630 | 0.006256 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | -0.007551 |
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | 0.007208 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | -0.007208 |
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | 0.007123 |
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | 0.006856 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | -0.006856 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | 721 | -0.006256 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.007551 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | 0.007208 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | 0.006856 |
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | -0.007123 |
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.007208 |
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.006856 |
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | -0.007876 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | -0.007876 |
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.007876 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | -0.007876 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.008796 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | 0.013064 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.013103 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.017977 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.010503 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | 0.022772 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011379 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.006916 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014000 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.021835 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.012683 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | 0.021835 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.014000 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | 0.013103 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | -0.012683 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | -0.011379 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | -0.006916 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | -0.014000 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | 0.017977 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | -0.010503 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.008796 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.022772 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013064 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | -0.014000 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | 0.008768 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | -0.008555 |
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | -0.007373 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | 0.010247 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | -0.009704 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | -0.015955 |
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | 0.005775 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.008768 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | 0.017724 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008555 |
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | 0.010247 |
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | -0.007713 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.015955 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.017724 |
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.005775 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.010247 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.009704 |
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.010247 |
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007373 |
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.007713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.005432
*******************************************************************************
--------------------------
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= 1.655760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.3724789135 37.3470510349
2 1.4108115557 38.3901352907
3 1.5050803915 40.9553207995
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.137362979090028
@@ 4 2 -197.099030336847392
@@ 4 3 -197.004761501092901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4817 %
Double Excitation Contribution (+/-): 0.1257 % / 0.3926 %
||T1||/||T2|| : 13.8542
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 | | 0.685057 |
| 7 6 | 1 1 | 8 | | 0.685057 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005520 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003556 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003502 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004435 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002928 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002926 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003319 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007045 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002886 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005012 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005015 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004520 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002898 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003381 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005520 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005015 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004520 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005012 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006937 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004145 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003993 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005832 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003556 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003502 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004435 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002928 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002926 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003319 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007045 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002886 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002898 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003381 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005832 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006937 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004145 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003993 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003810 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003810 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003855 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004081 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003855 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004304 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004119 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004511 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004119 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004304 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004511 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012019 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009110 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005676 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007538 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003148 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008379 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006108 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007243 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004859 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003212 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002892 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006522 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003874 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003148 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004859 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003212 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002892 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006522 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003874 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007538 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008379 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006108 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009110 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012019 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005676 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007243 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003614 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003671 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003548 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003422 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003614 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003671 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003548 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003422 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003869 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003332 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003869 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005721 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003933 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006397 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003215 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006249 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007725 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004853 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009920 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010882 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003245 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005305 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003352 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004306 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011186 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006273 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011186 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006898 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003215 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006249 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006273 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003245 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005305 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003352 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006898 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007725 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004853 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005721 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003933 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009920 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010882 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006397 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004306 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003607 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003737 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005346 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002921 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004319 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004721 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007323 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003607 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007260 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003737 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007323 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007260 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005346 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004319 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004721 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2458 %
Double Excitation Contribution (+/-): 0.1527 % / 1.6015 %
||T1||/||T2|| : 7.4837
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 | | -0.690050 |
| 7 6 | 1 1 | 8 | | 0.690050 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.091454 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.035749 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.035749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.2970 %
Double Excitation Contribution (+/-): 0.4342 % / 84.2688 %
||T1||/||T2|| : 0.4250
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 | | -0.266815 |
| 7 6 | 1 1 | 8 | | 0.266815 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.849760 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.217813 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.217813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.078223
Printed all double excitations greater than 0.184068
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= 1.505080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372445 37.346123
2 1.410935 38.393484
3 1.509820 41.084287
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= 1.509820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372447 37.346191
2 1.410932 38.393426
3 1.509676 41.080384
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= 1.509676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372447 37.346189
2 1.410933 38.393427
3 1.509681 41.080502
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.000161166209722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4828 %
Double Excitation Contribution (+/-): 0.1254 % / 0.3918 %
||T1||/||T2|| : 13.8688
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 | | 0.685076 |
| 7 6 | 1 1 | 8 | | 0.685076 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005518 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003548 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003500 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004423 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002926 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003319 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007032 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005008 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004518 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002896 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005518 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005008 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004518 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006928 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004142 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003992 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005830 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003548 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003500 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004423 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002926 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003319 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007032 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002896 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005830 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006928 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004142 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003992 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003807 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003807 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004297 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004105 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004507 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004105 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004297 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004507 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012007 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009100 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007529 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003147 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008360 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006099 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007237 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003152 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004856 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003206 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002888 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006515 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003873 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003147 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003152 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004856 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003206 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002888 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006515 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003873 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007529 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008360 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006099 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009100 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012007 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007237 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003611 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003669 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003547 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003421 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003611 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003669 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003547 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003421 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003866 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003330 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003866 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005711 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003926 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006391 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003211 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006242 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007713 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004849 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009909 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010872 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005302 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004300 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011172 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011172 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006892 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003211 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006242 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005302 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006892 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007713 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004849 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005711 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003926 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009909 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010872 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006391 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004300 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003598 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005324 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002918 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004710 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007309 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003598 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007247 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007309 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007247 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005324 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004710 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199482
Printed all double excitations greater than 0.002877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3464 %
Double Excitation Contribution (+/-): 0.1522 % / 1.5014 %
||T1||/||T2|| : 7.7120
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 | | -0.690403 |
| 7 6 | 1 1 | 8 | | 0.690403 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.086889 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.034650 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.034650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2820 %
Double Excitation Contribution (+/-): 0.4375 % / 85.2804 %
||T1||/||T2|| : 0.4082
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 | | -0.257454 |
| 7 6 | 1 1 | 8 | | 0.257454 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.853787 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.220953 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.220953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.075583
Printed all double excitations greater than 0.185168
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= 1.410933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372425 37.345588
2 1.410997 38.395186
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.098844719643211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4835 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3913 %
||T1||/||T2|| : 13.8788
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 | | 0.685090 |
| 7 6 | 1 1 | 8 | | 0.685090 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005517 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003545 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003497 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004410 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003318 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007024 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005005 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004517 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002895 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005517 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005005 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004517 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006918 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004139 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003991 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005829 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003545 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003497 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004410 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003318 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007024 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002895 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005829 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006918 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004139 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003991 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003806 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003806 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004291 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004096 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004506 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004096 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004291 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004506 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011996 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009093 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007521 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003146 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008346 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006093 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007232 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004855 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003201 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002885 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006511 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003146 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004855 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003201 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002885 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006511 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007521 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008346 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006093 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009093 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011996 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007232 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003609 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003668 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003546 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003420 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003609 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003668 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003546 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003420 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003865 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003329 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003865 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005703 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003921 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006388 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003209 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006239 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007704 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004848 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009903 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010866 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005301 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004297 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011162 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011162 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006888 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003209 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006239 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005301 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006888 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007704 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004848 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005703 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003921 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009903 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010866 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006388 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004297 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003592 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005303 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002919 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007294 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003592 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007240 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007294 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005303 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 38.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4035 %
Double Excitation Contribution (+/-): 0.1519 % / 1.4446 %
||T1||/||T2|| : 7.8510
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 | | -0.690614 |
| 7 6 | 1 1 | 8 | | 0.690614 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.084191 |
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | 0.034001 |
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | 0.034001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.025270
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.372425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.372406 37.345070
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.137435787515784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 37.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4835 %
Double Excitation Contribution (+/-): 0.1252 % / 0.3913 %
||T1||/||T2|| : 13.8788
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 | | 0.685090 |
| 7 6 | 1 1 | 8 | | 0.685090 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005517 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.003545 |
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003497 |
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004410 |
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.002924 |
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003318 |
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.007024 |
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002884 |
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.005010 |
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005005 |
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004517 |
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002895 |
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003380 |
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005517 |
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005005 |
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004517 |
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.005010 |
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006918 |
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004139 |
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003991 |
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005829 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003545 |
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | 0.003497 |
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004410 |
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.002924 |
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003318 |
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007024 |
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002884 |
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002895 |
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003380 |
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005829 |
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006918 |
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004139 |
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003991 |
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003806 |
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003806 |
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003853 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.004079 |
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003853 |
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004291 |
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004096 |
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004506 |
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004096 |
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004291 |
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004506 |
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011996 |
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.009093 |
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005673 |
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007521 |
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003146 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008346 |
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.006093 |
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007232 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003153 |
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004855 |
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003201 |
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003365 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002885 |
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006511 |
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003872 |
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003146 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003153 |
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004855 |
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003201 |
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003365 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002885 |
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006511 |
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003872 |
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007521 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008346 |
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.006093 |
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.009093 |
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011996 |
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005673 |
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007232 |
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.003609 |
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003668 |
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003546 |
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003420 |
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.003609 |
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003668 |
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003546 |
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003420 |
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003865 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003329 |
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003865 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.005703 |
| 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | -0.003921 |
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006388 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003209 |
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.006239 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007704 |
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.004848 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009903 |
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010866 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003243 |
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005301 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003351 |
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004297 |
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.011162 |
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006269 |
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.011162 |
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006888 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.003209 |
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.006239 |
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006269 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003243 |
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005301 |
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003351 |
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006888 |
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007704 |
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.004848 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.005703 |
| 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.003921 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009903 |
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010866 |
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006388 |
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004297 |
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003592 |
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003734 |
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.005303 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.002919 |
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004314 |
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004701 |
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.007294 |
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003592 |
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.007240 |
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003734 |
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.007294 |
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007240 |
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.005303 |
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004314 |
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004701 |
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.002919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.002875
*******************************************************************************
--------------------------
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= 1.323716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2112029864 32.9585098201
2 1.2736199187 34.6569609445
3 1.3246836010 36.0464744245
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.298638906139388
@@ 5 2 -197.236221973900342
@@ 5 3 -197.185158291533128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9969 %
Double Excitation Contribution : 2.0031 %
||T1||/||T2|| : 6.9944
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 | | 0.697850 |
| 3 7 | 1 1 | 24 | | -0.697850 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044107 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution : 2.5946 %
||T1||/||T2|| : 6.1271
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 | | 0.337112 |
| 3 7 | 1 1 | 24 | | 0.337112 |
| 5 1 | 1 2 | 7 | | 0.846477 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042520 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034667 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2833 %
Double Excitation Contribution : 2.7167 %
||T1||/||T2|| : 5.9840
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 | | 0.592610 |
| 3 7 | 1 1 | 24 | | 0.592610 |
| 5 1 | 1 2 | 7 | | -0.484510 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038651 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039769 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032965
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= 1.324684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.211203 32.958519
2 1.273621 34.656986
3 1.324684 36.046490
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.185157726858023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9969 %
Double Excitation Contribution : 2.0031 %
||T1||/||T2|| : 6.9944
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 | | 0.697850 |
| 3 7 | 1 1 | 24 | | -0.697850 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044107 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197987
Printed all double excitations greater than 0.028306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4054 %
Double Excitation Contribution : 2.5946 %
||T1||/||T2|| : 6.1271
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 | | 0.337114 |
| 3 7 | 1 1 | 24 | | 0.337114 |
| 5 1 | 1 2 | 7 | | 0.846475 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042520 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034667 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2832 %
Double Excitation Contribution : 2.7168 %
||T1||/||T2|| : 5.9840
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 | | 0.592606 |
| 3 7 | 1 1 | 24 | | 0.592606 |
| 5 1 | 1 2 | 7 | | -0.484518 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | 0.038652 |
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.039768 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.039768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032965
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= 1.273621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.211195 32.958280
2 1.273586 34.656028
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.236256257390522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9982 %
Double Excitation Contribution : 2.0018 %
||T1||/||T2|| : 6.9969
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 | | 0.697856 |
| 3 7 | 1 1 | 24 | | -0.697856 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044089 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.6560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4075 %
Double Excitation Contribution : 2.5925 %
||T1||/||T2|| : 6.1297
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 | | 0.337114 |
| 3 7 | 1 1 | 24 | | 0.337114 |
| 5 1 | 1 2 | 7 | | 0.846493 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042500 |
| 5 1 1 1 | 4 2 2 2 | 10 7 | 160 | -0.034653 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032202
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.211195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.211184 32.958003
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.298657528856836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0001 %
Double Excitation Contribution : 1.9999 %
||T1||/||T2|| : 7.0002
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 | | 0.697865 |
| 3 7 | 1 1 | 24 | | -0.697865 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.044065 |
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.044065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028283
*******************************************************************************
--------------------------
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= 1.203362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1149827547 30.3402241261
2 1.1700665148 31.8391294847
3 1.2065383785 32.8315793802
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.394859137854326
@@ 5 2 -197.339775377799469
@@ 5 3 -197.303303514119762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5172 %
Double Excitation Contribution (+/-): 0.1461 % / 0.3367 %
||T1||/||T2|| : 14.3569
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 | | 0.684728 |
| 3 7 | 1 1 | 24 | | 0.684728 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4103 %
Double Excitation Contribution (+/-): 0.1531 % / 0.4366 %
||T1||/||T2|| : 12.9838
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 | | -0.700069 |
| 3 7 | 1 1 | 24 | | 0.700069 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015442 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016649 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015442 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2311 %
Double Excitation Contribution (+/-): 0.2094 % / 0.5595 %
||T1||/||T2|| : 11.3604
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 | | 0.959533 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018575 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.018277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017537
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= 1.206538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114984 30.340270
2 1.170068 31.839173
3 1.206542 32.831682
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.303299758783254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5172 %
Double Excitation Contribution (+/-): 0.1461 % / 0.3367 %
||T1||/||T2|| : 14.3569
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 | | 0.684728 |
| 3 7 | 1 1 | 24 | | 0.684728 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4103 %
Double Excitation Contribution (+/-): 0.1531 % / 0.4366 %
||T1||/||T2|| : 12.9838
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 | | -0.700069 |
| 3 7 | 1 1 | 24 | | 0.700069 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015442 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016649 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015442 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2311 %
Double Excitation Contribution (+/-): 0.2094 % / 0.5595 %
||T1||/||T2|| : 11.3604
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 | | 0.959533 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018575 |
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.018277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017537
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= 1.170068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114965 30.339751
2 1.170062 31.839011
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.339779715462896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5172 %
Double Excitation Contribution (+/-): 0.1461 % / 0.3367 %
||T1||/||T2|| : 14.3569
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 | | 0.684728 |
| 3 7 | 1 1 | 24 | | 0.684728 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015369 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4106 %
Double Excitation Contribution (+/-): 0.1530 % / 0.4364 %
||T1||/||T2|| : 12.9868
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 | | -0.700072 |
| 3 7 | 1 1 | 24 | | 0.700072 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 1 1 1 1 | 17 21 | (-) 517 | -0.015441 |
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016640 |
| 6 7 2 7 | 1 1 1 1 | 13 23 | (-) 563 | 0.015441 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015355
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.114965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.114962 30.339659
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.394879890243772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5177 %
Double Excitation Contribution (+/-): 0.1459 % / 0.3363 %
||T1||/||T2|| : 14.3649
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 | | 0.684735 |
| 3 7 | 1 1 | 24 | | 0.684735 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015355 |
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199517
Printed all double excitations greater than 0.013889
*******************************************************************************
--------------------------
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= 1.411765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1857130652 32.2648937809
2 1.3366530940 36.3721808960
3 1.4129668343 38.4487834032
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.324128827335841
@@ 6 2 -197.173188798581975
@@ 6 3 -197.096875058303681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8849 %
Double Excitation Contribution : 3.1151 %
||T1||/||T2|| : 5.5769
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 | | 0.960067 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045038 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052256 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050806 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7720 %
Double Excitation Contribution : 4.2280 %
||T1||/||T2|| : 4.7594
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 | | 0.930119 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051640 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043347 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063380 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077245 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055350 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8294 %
Double Excitation Contribution : 3.1706 %
||T1||/||T2|| : 5.5263
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 | | 0.958155 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.057137 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.037415 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040896 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040491 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
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= 1.412967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185714 32.264917
2 1.336654 36.372216
3 1.412967 38.448801
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.096874429804643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8849 %
Double Excitation Contribution : 3.1151 %
||T1||/||T2|| : 5.5769
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 | | 0.960066 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045038 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052256 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050806 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7720 %
Double Excitation Contribution : 4.2280 %
||T1||/||T2|| : 4.7594
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 | | 0.930118 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051640 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043347 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063380 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077245 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055350 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8294 %
Double Excitation Contribution : 3.1706 %
||T1||/||T2|| : 5.5263
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 | | 0.958154 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.057137 |
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.037415 |
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.040896 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | 0.040492 |
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
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= 1.336654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185670 32.263725
2 1.336593 36.370557
Converged root to diff. 0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.173248491955633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8902 %
Double Excitation Contribution : 3.1098 %
||T1||/||T2|| : 5.5818
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 | | 0.960097 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.045000 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.052161 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050766 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7811 %
Double Excitation Contribution : 4.2189 %
||T1||/||T2|| : 4.7648
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 | | 0.930183 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.051592 |
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.043267 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.063338 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.077093 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055213 |
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195736
Printed all double excitations greater than 0.041080
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.185670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185589 32.261529
Converged root to diff. 0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.324252497119318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9005 %
Double Excitation Contribution : 3.0995 %
||T1||/||T2|| : 5.5913
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 | | 0.960147 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.044932 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.051948 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.050711 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.035480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035211
*******************************************************************************
--------------------------
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= 1.370536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1765657662 32.0159831114
2 1.2759840344 34.7212918049
3 1.3719036685 37.3313978238
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.333276126409771
@@ 6 2 -197.233857858208012
@@ 6 3 -197.137938224030165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2376 %
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
||T1||/||T2|| : 11.4090
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 | | 0.956852 |
| 5 2 | 1 1 | 5 | | 0.274264 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021897 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018072 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
||T1||/||T2|| : 9.2648
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 | | -0.243257 |
| 1 6 | 2 1 | 15 | | 0.347078 |
| 5 2 | 1 1 | 5 | | 0.872216 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029025 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041486 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024120 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
||T1||/||T2|| : 10.0409
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 | | 0.916256 |
| 5 2 | 1 1 | 5 | | -0.287398 |
| 5 2 | 2 1 | 6 | | 0.209810 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033290 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.023401 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 1.371904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176567 32.016024
2 1.275986 34.721347
3 1.371905 37.331435
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 -197.137936856035708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2376 %
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
||T1||/||T2|| : 11.4090
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 | | 0.956852 |
| 5 2 | 1 1 | 5 | | 0.274262 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021897 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018072 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
||T1||/||T2|| : 9.2648
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 | | -0.243255 |
| 1 6 | 2 1 | 15 | | 0.347082 |
| 5 2 | 1 1 | 5 | | 0.872215 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.029024 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041486 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024120 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.023062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
||T1||/||T2|| : 10.0409
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 | | 0.916254 |
| 5 2 | 1 1 | 5 | | -0.287402 |
| 5 2 | 2 1 | 6 | | 0.209811 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.033290 |
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | -0.023402 |
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | 0.020313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 1.275986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176506 32.014364
2 1.275919 34.719523
Converged root to diff. 0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.233922874352885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2389 %
Double Excitation Contribution (+/-): 0.1516 % / 0.6095 %
||T1||/||T2|| : 11.4184
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 | | 0.956848 |
| 5 2 | 1 1 | 5 | | 0.274301 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017451 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021877 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018056 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8516 %
Double Excitation Contribution (+/-): 0.2528 % / 0.8956 %
||T1||/||T2|| : 9.2777
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 | | -0.243350 |
| 1 6 | 2 1 | 15 | | 0.347046 |
| 5 2 | 1 1 | 5 | | 0.872240 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.028996 |
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.041388 |
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.024055 |
| 7 5 2 7 | 2 1 1 1 | 4 14 | (+) 1287 | 0.022979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021433
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.176506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176449 32.012802
Converged root to diff. 0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -197.333393036566349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1514 % / 0.6082 %
||T1||/||T2|| : 11.4302
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 | | 0.956854 |
| 5 2 | 1 1 | 5 | | 0.274313 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.017440 |
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.021851 |
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.018035 |
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.017992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017431
*******************************************************************************
--------------------------
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= 1.411765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1857130652 32.2648937809
2 1.3366530940 36.3721808960
3 1.4129668343 38.4487834032
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.324128827335841
@@ 7 2 -197.173188798582004
@@ 7 3 -197.096875058303709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8849 %
Double Excitation Contribution : 3.1151 %
||T1||/||T2|| : 5.5769
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 | | 0.960067 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052256 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045038 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035571 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7720 %
Double Excitation Contribution : 4.2280 %
||T1||/||T2|| : 4.7594
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 | | 0.930119 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051640 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043347 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063380 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077245 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055350 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8294 %
Double Excitation Contribution : 3.1706 %
||T1||/||T2|| : 5.5263
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 | | 0.958155 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.057137 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.037415 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.040491 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040896 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
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= 1.412967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185714 32.264917
2 1.336654 36.372216
3 1.412967 38.448801
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.096874429804643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8849 %
Double Excitation Contribution : 3.1151 %
||T1||/||T2|| : 5.5769
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 | | 0.960066 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052256 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045038 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035571 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7720 %
Double Excitation Contribution : 4.2280 %
||T1||/||T2|| : 4.7594
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 | | 0.930118 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051640 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043347 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063380 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077245 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055350 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8294 %
Double Excitation Contribution : 3.1706 %
||T1||/||T2|| : 5.5263
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 | | 0.958154 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.057137 |
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.037415 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | 0.040492 |
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.040896 |
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.196804
Printed all double excitations greater than 0.035612
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= 1.336654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185670 32.263725
2 1.336593 36.370557
Converged root to diff. 0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.173248491955633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8902 %
Double Excitation Contribution : 3.1098 %
||T1||/||T2|| : 5.5818
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 | | 0.960097 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.052161 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.045000 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035536 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196866
Printed all double excitations greater than 0.035269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 36.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7811 %
Double Excitation Contribution : 4.2189 %
||T1||/||T2|| : 4.7648
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 | | 0.930183 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.051592 |
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.043267 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.063338 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.077093 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055213 |
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195736
Printed all double excitations greater than 0.041080
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.185670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.185589 32.261529
Converged root to diff. 0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.324252497119318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9005 %
Double Excitation Contribution : 3.0995 %
||T1||/||T2|| : 5.5913
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 | | 0.960147 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.051948 |
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.044932 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.035480 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.050711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035211
*******************************************************************************
--------------------------
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= 1.370536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1765657662 32.0159831114
2 1.2759840344 34.7212918049
3 1.3719036685 37.3313978238
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.333276126409771
@@ 7 2 -197.233857858208012
@@ 7 3 -197.137938224030165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2376 %
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
||T1||/||T2|| : 11.4090
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 | | 0.956852 |
| 5 3 | 1 1 | 6 | | 0.274264 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018021 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018072 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
||T1||/||T2|| : 9.2648
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 | | -0.243257 |
| 1 7 | 2 1 | 16 | | 0.347078 |
| 5 3 | 1 1 | 6 | | 0.872216 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029025 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041486 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023062 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
||T1||/||T2|| : 10.0409
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 | | 0.916256 |
| 5 3 | 1 1 | 6 | | -0.287398 |
| 5 3 | 2 1 | 7 | | 0.209810 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033290 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.023401 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 1.371904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176567 32.016024
2 1.275986 34.721347
3 1.371905 37.331435
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 -197.137936856035708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2376 %
Double Excitation Contribution (+/-): 0.1519 % / 0.6105 %
||T1||/||T2|| : 11.4090
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 | | 0.956852 |
| 5 3 | 1 1 | 6 | | 0.274262 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018021 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018072 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.017463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2535 % / 0.8981 %
||T1||/||T2|| : 9.2648
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 | | -0.243255 |
| 1 7 | 2 1 | 16 | | 0.347082 |
| 5 3 | 1 1 | 6 | | 0.872215 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.029024 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041486 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.023062 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0179 %
Double Excitation Contribution (+/-): 0.2462 % / 0.7359 %
||T1||/||T2|| : 10.0409
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 | | 0.916254 |
| 5 3 | 1 1 | 6 | | -0.287402 |
| 5 3 | 2 1 | 7 | | 0.209811 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.033290 |
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | -0.023402 |
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | 0.020313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019820
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= 1.275986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176506 32.014364
2 1.275919 34.719523
Converged root to diff. 0.000067 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.233922874352885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2389 %
Double Excitation Contribution (+/-): 0.1516 % / 0.6095 %
||T1||/||T2|| : 11.4184
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 | | 0.956848 |
| 5 3 | 1 1 | 6 | | 0.274301 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017451 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018008 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018056 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8516 %
Double Excitation Contribution (+/-): 0.2528 % / 0.8956 %
||T1||/||T2|| : 9.2777
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 | | -0.243350 |
| 1 7 | 2 1 | 16 | | 0.347046 |
| 5 3 | 1 1 | 6 | | 0.872240 |
+-----------------------------------------------------------------------------+
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.028996 |
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.041388 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (+) 413 | -0.022979 |
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.024055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021433
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.176506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.176449 32.012802
Converged root to diff. 0.000057 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -197.333393036566349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.0128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2404 %
Double Excitation Contribution (+/-): 0.1514 % / 0.6082 %
||T1||/||T2|| : 11.4302
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 | | 0.956854 |
| 5 3 | 1 1 | 6 | | 0.274313 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.017440 |
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.017992 |
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.018035 |
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.021851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017431
*******************************************************************************
--------------------------
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= 2.000352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.2075574703 32.8593102801
2 1.2113690595 32.9630288993
3 1.9739275786 53.7133017426
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.302284422266467
@@ 8 2 -197.298472833029223
@@ 8 3 -196.535914314021682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0779 %
Double Excitation Contribution : 1.9221 %
||T1||/||T2|| : 7.1432
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 | | -0.697563 |
| 3 6 | 1 1 | 8 | | 0.697563 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014777 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014777 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009371 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009371 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012616 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012616 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009074 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009074 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.013148 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024747 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024747 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017371 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017371 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009788 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009788 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013148 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016985 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013098 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006161 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007562 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013098 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016985 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007562 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006161 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013795 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013795 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006669 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006669 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.007009 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022857 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020493 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010106 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.007009 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020493 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022857 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.008001 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006425 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.008001 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012942 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012942 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006425 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013987 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011468 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013987 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011468 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010106 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008448 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008448 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006811 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009680 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006523 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007269 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011508 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009948 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006197 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009948 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011720 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011761 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011720 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007600 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008247 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007412 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007591 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006625 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007591 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006625 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007773 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007882 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008886 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007882 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008896 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009397 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006527 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008961 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006428 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008896 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006582 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006718 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006582 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006718 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006811 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009680 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007269 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006523 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011508 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006197 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009948 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009948 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011761 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011720 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011720 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007600 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007591 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006625 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008247 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007412 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007591 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006625 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007773 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008886 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007882 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007882 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006582 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009397 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008961 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006582 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006527 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006428 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006718 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008896 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008896 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006718 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023343 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015713 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016827 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007009 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018077 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008009 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007074 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006093 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012247 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008001 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.007009 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007074 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006093 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012247 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008001 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016827 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018077 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015713 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023343 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.005546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9729 %
Double Excitation Contribution : 2.0271 %
||T1||/||T2|| : 6.9520
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 | | 0.697744 |
| 3 6 | 1 1 | 8 | | 0.697745 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014717 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014717 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009686 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009686 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007630 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012509 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012509 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009393 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009393 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007630 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013349 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024966 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024966 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017869 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017869 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009929 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009929 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013349 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017573 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013427 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005972 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007776 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013427 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017573 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007776 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005972 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014334 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014334 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006824 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006824 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027731 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021705 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011112 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021705 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027731 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007084 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006524 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006524 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.007084 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014091 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011189 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014091 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011189 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011112 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008651 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008651 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006949 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.007093 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005892 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006345 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011322 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009848 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005850 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009768 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008586 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011308 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011573 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007428 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008591 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007296 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007558 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006532 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006405 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007696 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007852 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007616 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008832 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.016021 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010964 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.015327 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011146 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006338 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006603 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006949 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.007093 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005892 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006345 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011322 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005850 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009768 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009848 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011309 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011573 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008586 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007428 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008591 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007296 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007558 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006532 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006405 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007852 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007616 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007696 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006338 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.016021 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.015327 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010964 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011146 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006603 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008832 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023974 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021318 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015195 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006959 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018037 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007711 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007266 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006129 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012410 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007919 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006959 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007266 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006129 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012410 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007919 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015195 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018037 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021318 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023974 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.005695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6102 %
Double Excitation Contribution : 94.3898 %
||T1||/||T2|| : 0.2438
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 | | 0.165856 |
| 7 2 | 1 1 | 3 | | -0.165785 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.456739 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.458256 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.456751 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.458234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.047372
Printed all double excitations greater than 0.194309
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= 1.973928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207549 32.859090
2 1.211362 32.962826
3 1.974761 53.735971
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= 1.974761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207550 32.859101
2 1.211362 32.962837
3 1.974739 53.735375
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.535103129153129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0788 %
Double Excitation Contribution : 1.9212 %
||T1||/||T2|| : 7.1449
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 | | -0.697566 |
| 3 6 | 1 1 | 8 | | 0.697568 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014773 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014773 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009367 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009367 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012615 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012615 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009073 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009073 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.013142 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024741 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024741 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017365 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017365 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009784 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009784 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013142 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016983 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013095 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006157 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007559 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013095 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016983 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007559 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006157 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013791 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013791 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006665 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006665 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.007008 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022851 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020488 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010103 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.007008 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020488 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022851 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.008001 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006418 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.008001 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012934 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012934 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006418 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013985 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011466 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013985 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011466 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010104 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008446 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008446 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006810 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009673 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006520 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007265 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011507 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009947 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006196 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009947 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011719 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011757 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011719 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007599 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008246 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007411 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007591 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006624 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007591 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006624 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007771 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007881 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008884 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007881 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008896 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009384 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006526 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008952 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006426 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008896 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006581 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006717 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006581 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006717 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006810 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009672 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007265 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006520 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011508 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006196 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009947 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009947 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011757 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011719 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011719 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007599 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007591 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006624 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008246 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007411 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007591 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006624 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007771 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008884 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007881 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007881 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006581 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009384 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008952 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006581 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006525 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006426 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006717 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008896 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008896 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006717 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023339 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015709 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016822 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.007008 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018072 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.008008 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007071 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006093 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012245 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.008001 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.007008 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007071 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006093 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012245 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.008001 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016822 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018072 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023339 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.008008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.005544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9738 %
Double Excitation Contribution : 2.0262 %
||T1||/||T2|| : 6.9537
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 | | 0.697745 |
| 3 6 | 1 1 | 8 | | 0.697752 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014713 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014713 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009681 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009681 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007630 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012508 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012508 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009391 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009390 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007630 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013343 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024960 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024960 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017863 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017862 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009925 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009925 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013344 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017570 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013424 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005968 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007773 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013424 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017570 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007773 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005968 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014330 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014330 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006820 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006820 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027724 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021699 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011109 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021699 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027724 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.007075 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006515 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006515 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.007075 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014089 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011187 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014089 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011187 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011109 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008648 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008648 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006947 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.007082 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005887 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006344 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011321 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009847 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005848 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009767 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008585 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011304 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011572 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007427 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008590 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007295 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007557 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006531 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006401 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007696 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007849 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007615 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008832 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.016014 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010963 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.015320 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011143 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006338 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006602 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006947 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.007083 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005887 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006344 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011321 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005849 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009767 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009847 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011304 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011572 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008585 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007427 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008590 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007295 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007557 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006531 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006401 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007849 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007615 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007696 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006338 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.016013 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.015321 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010963 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011144 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006603 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008832 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023968 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021313 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015192 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006958 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018032 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007709 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007263 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006129 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012407 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007918 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006958 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007263 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006129 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012407 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007918 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015192 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018032 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021313 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023967 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.197963
Printed all double excitations greater than 0.005694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4272 %
Double Excitation Contribution : 93.5728 %
||T1||/||T2|| : 0.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 5 | | 0.177691 |
| 7 2 | 1 1 | 3 | | -0.177724 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.465180 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.443614 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.465185 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.443592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.050704
Printed all double excitations greater than 0.193466
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= 1.211362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207365 32.854060
2 1.211182 32.957949
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= 1.211182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207364 32.854058
2 1.211182 32.957948
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.298659557113211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution : 1.8995 %
||T1||/||T2|| : 7.1865
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 | | -0.697670 |
| 3 6 | 1 1 | 8 | | 0.697670 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014711 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014711 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009294 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009294 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012593 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012593 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009058 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009058 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.012969 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024623 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024623 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017250 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017250 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009659 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009659 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012969 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016919 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013039 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006054 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007463 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013039 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016919 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007463 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006054 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013729 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013729 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006598 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006598 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006996 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022662 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020326 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010079 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006996 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020326 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022662 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007987 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006209 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007987 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012699 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012699 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006209 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013953 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011434 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013953 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011434 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010079 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008426 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008426 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006782 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009503 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006448 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007196 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011489 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009934 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006159 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009934 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011705 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011631 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011705 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007583 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008201 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007399 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007578 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006612 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007578 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006612 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007693 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007874 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008789 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007874 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008886 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009104 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006447 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008723 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006362 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008886 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006551 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006707 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006551 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006707 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006782 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009503 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007196 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006448 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011489 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006159 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009934 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009934 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011631 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011705 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011705 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007583 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007578 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006612 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008201 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007399 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007578 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006612 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007693 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008789 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007874 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007874 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006551 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009104 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008723 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006551 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006447 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006362 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006707 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008886 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008886 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006707 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023190 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015601 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016700 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006996 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017936 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007996 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007008 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006095 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012174 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007987 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006996 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007008 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006095 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012174 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007987 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016700 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017936 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015601 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023190 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.005513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0003 %
Double Excitation Contribution : 1.9997 %
||T1||/||T2|| : 7.0005
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 | | 0.697865 |
| 3 6 | 1 1 | 8 | | 0.697865 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014648 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.014648 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009598 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.009598 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007629 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012487 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012487 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009371 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009371 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007629 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.013175 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024839 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.024839 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017745 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.017745 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009804 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.009804 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.013175 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017509 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013370 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005857 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007674 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013370 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017509 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007674 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005857 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014265 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014265 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006747 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006747 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.027521 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.021524 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011078 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.021524 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.027521 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006849 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.006303 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.006303 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.006849 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014055 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011158 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014055 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011158 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011078 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008627 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008627 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006919 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.006852 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | -0.005776 |
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.006341 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011302 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009833 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005809 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009751 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008578 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011180 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011556 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007412 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008539 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007276 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007544 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006519 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006272 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007683 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007761 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007601 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008815 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.015562 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010854 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.014906 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011027 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.006313 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006593 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.006919 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.006852 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.005776 |
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.006341 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011302 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005809 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009751 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009833 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011180 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011556 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008578 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007412 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.008539 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.007276 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007544 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006519 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006272 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007761 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007601 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007683 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006313 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.015562 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.014906 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010854 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011027 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006593 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008815 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023817 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.021186 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015101 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006946 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017906 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007706 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007198 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006130 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012336 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007904 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006946 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007198 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006130 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.012336 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007904 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.015101 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017906 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.021186 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.023817 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.005656
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.207364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.207363 32.854021
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.302478812989932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 32.8540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1005 %
Double Excitation Contribution : 1.8995 %
||T1||/||T2|| : 7.1865
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 | | -0.697670 |
| 3 6 | 1 1 | 8 | | 0.697670 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.014711 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.014711 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.009294 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.009294 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007574 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012593 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012593 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009058 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009058 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007574 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.012969 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.024623 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.024623 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.017250 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.017250 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.009659 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.009659 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.012969 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016919 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013039 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006054 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007463 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013039 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016919 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007463 |
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006054 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013729 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013729 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006598 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006598 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006996 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.022662 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.020326 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010079 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006996 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.020326 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.022662 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007987 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.006209 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007987 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.012699 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.012699 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.006209 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.013953 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011434 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.013953 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011434 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010079 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008426 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008426 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.006782 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.009503 |
| 1 4 6 2 | 2 1 1 1 | 15 5 | 366 | 0.006448 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | 384 | 0.007196 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011489 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009934 |
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006159 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009934 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011705 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011631 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011705 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007583 |
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.008201 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.007399 |
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007578 |
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006612 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007578 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006612 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007693 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007874 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008789 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007874 |
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008886 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.009104 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006447 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.008723 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006362 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008886 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.006551 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006707 |
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.006551 |
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006707 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.006782 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.009503 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | 763 | -0.007196 |
| 4 1 6 2 | 1 2 1 1 | 14 6 | 745 | -0.006448 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011489 |
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006159 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009934 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009934 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011631 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011705 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011705 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007583 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007578 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006612 |
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.008201 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.007399 |
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007578 |
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006612 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007693 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008789 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007874 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007874 |
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.006551 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.009104 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.008723 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.006551 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006447 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006362 |
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006707 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008886 |
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008886 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006707 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.023190 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015601 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016700 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006996 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017936 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007996 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007008 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006095 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.012174 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007987 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006996 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007008 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006095 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.012174 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007987 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.016700 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017936 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015601 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.023190 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.005513
*******************************************************************************
--------------------------
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= 1.976590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1702488327 31.8440906086
2 1.2081238572 32.8747224521
3 1.9502737456 53.0696482051
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.339593059846464
@@ 8 2 -197.301718035351200
@@ 8 3 -196.559568147011078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.1552 % / 0.4420 %
||T1||/||T2|| : 12.9015
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 | | 0.700012 |
| 3 6 | 1 1 | 8 | | 0.700012 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007251 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007251 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003663 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004344 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003663 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004344 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003772 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006169 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006169 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003425 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004301 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003425 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004301 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003772 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005016 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006257 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012281 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012281 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007712 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007950 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007712 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007950 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004774 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004774 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.005016 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006257 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008298 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006161 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003749 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003850 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004121 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006161 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008298 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003850 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006919 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006919 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003657 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003657 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010629 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006954 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004018 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004841 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006954 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010629 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007613 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005337 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005337 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010705 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007613 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006876 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005149 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005602 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005251 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006876 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005149 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005602 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004841 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003727 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003727 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003908 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003550 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006617 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004446 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003905 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011300 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003349 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005608 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005840 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004722 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005815 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008466 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004786 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003541 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004183 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003731 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003721 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003806 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003351 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003808 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003736 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004357 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004017 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004455 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003269 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004249 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003240 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005324 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004469 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003238 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003368 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003908 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003550 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006617 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003905 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011300 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004446 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003349 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005608 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005840 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004722 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008466 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004786 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003541 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004183 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005815 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003731 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003806 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003351 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003721 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003808 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004357 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004017 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003736 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004455 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004249 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003238 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003269 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003240 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004469 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003368 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004121 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003749 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012618 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008133 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005251 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010705 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008068 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003507 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005445 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004018 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003968 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006401 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003988 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003507 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006401 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003988 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008068 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005445 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008133 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012618 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.003091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2934 %
Double Excitation Contribution (+/-): 0.1934 % / 0.5132 %
||T1||/||T2|| : 11.8546
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 | | 0.701809 |
| 3 6 | 1 1 | 8 | | -0.701810 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007362 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007362 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003980 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004703 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003980 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004703 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003856 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006243 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006243 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003667 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004632 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003667 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004632 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003856 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005104 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006612 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012591 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012591 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008225 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008573 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008225 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008574 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004985 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004985 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005104 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006612 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008698 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006414 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003703 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004082 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004351 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006414 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008698 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004082 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007274 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007274 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003980 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003980 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003542 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013271 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007627 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004852 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005506 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003542 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007627 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003671 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013271 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004020 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008322 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004020 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011682 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008322 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007035 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005562 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005561 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005410 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007035 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005562 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005561 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005506 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003993 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003993 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003855 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003585 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006876 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003965 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003890 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011522 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005803 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004956 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005964 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004956 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004371 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009217 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005037 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003882 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004371 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003779 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003796 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003538 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003880 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004231 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003880 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.009147 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008419 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006311 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005476 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009846 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008342 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006834 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005882 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003855 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003585 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006876 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003890 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011522 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003965 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005803 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005964 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004956 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004956 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009217 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005037 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003882 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004371 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004371 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003779 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003796 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003538 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004231 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003880 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003880 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008419 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008342 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005476 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005882 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004351 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003703 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013132 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003671 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010966 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005410 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011682 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007275 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003542 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005322 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004852 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003879 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003755 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006491 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003542 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003755 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006491 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004020 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007275 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005322 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010966 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013132 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5396 %
Double Excitation Contribution (+/-): 0.1033 % / 99.3571 %
||T1||/||T2|| : 0.0737
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 | | -0.050539 |
| 7 2 | 1 1 | 3 | | -0.050537 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.675043 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.675059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.014692
Printed all double excitations greater than 0.199460
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= 1.950274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170230 31.843577
2 1.208102 32.874129
3 1.951083 53.091672
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= 1.951083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170231 31.843593
2 1.208103 32.874147
3 1.951058 53.091002
Converged root to diff. 0.000025 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.558783404888743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4028 %
Double Excitation Contribution (+/-): 0.1552 % / 0.4420 %
||T1||/||T2|| : 12.9015
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 | | 0.700014 |
| 3 6 | 1 1 | 8 | | 0.700014 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007251 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007251 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003663 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004344 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003663 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004344 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003772 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006169 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006169 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003425 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004301 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003425 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004301 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003772 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005016 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006257 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012281 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012281 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007712 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007951 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007712 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007951 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004774 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004774 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.005016 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006257 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008298 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006161 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003749 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003850 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004121 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006161 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008298 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003850 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006919 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006919 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003657 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003657 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010629 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006954 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004018 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004841 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006954 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010629 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007614 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005337 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005337 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010706 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007614 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006877 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005149 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005602 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005252 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006877 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005149 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005602 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004841 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003727 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003727 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003908 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003550 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006617 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004441 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003905 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011300 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003346 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005608 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004985 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005841 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004722 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005815 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008465 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004786 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003541 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004183 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003731 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003721 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003806 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003351 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003807 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003737 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004357 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004017 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004449 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003271 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004250 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003240 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005324 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004469 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003238 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003368 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003908 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003550 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006617 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003905 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011300 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004441 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003346 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005608 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005841 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004722 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004985 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008465 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004786 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003541 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004183 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005815 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003731 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003806 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003351 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003721 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003807 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004357 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004017 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003737 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004449 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004250 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003238 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003271 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003240 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004469 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003368 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004121 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003749 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012618 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008133 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005252 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010706 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008068 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003507 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005445 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004018 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003968 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006401 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003988 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003507 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006401 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003988 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008068 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005445 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008133 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012618 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.003091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2934 %
Double Excitation Contribution (+/-): 0.1934 % / 0.5132 %
||T1||/||T2|| : 11.8546
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 | | 0.701809 |
| 3 6 | 1 1 | 8 | | -0.701810 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007362 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007362 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003980 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004703 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003980 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004703 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003856 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006243 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006243 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003667 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004632 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003667 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004632 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003856 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005104 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006612 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012591 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012591 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008225 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008574 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008225 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008573 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004985 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004985 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005104 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006612 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008698 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006414 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003703 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004082 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004351 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006414 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008698 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004082 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007274 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007274 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003980 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003980 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003542 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013271 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007627 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004852 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005506 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003542 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007627 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003671 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013271 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004020 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008322 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004020 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011682 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008322 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007035 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005562 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005561 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005410 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007035 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005562 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005561 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005506 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003993 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003993 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003855 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003585 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006876 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003965 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003890 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011522 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005803 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004956 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005964 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004956 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004371 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009217 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005037 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003882 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004371 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003779 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003796 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003538 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003880 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004231 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003880 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.009147 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008419 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006311 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005476 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009846 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008342 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006834 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005882 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003855 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003585 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006876 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003890 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011522 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003965 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005803 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005964 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004956 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004956 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009217 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005037 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003882 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004371 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004371 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003779 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003796 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003538 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004231 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003880 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003880 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008419 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008342 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005476 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005882 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004351 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003703 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013132 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003671 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010966 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005410 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011682 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007275 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003542 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005322 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004852 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003879 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003755 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006491 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004020 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003542 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003755 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006491 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004020 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007275 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005322 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010966 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013132 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5584 %
Double Excitation Contribution (+/-): 0.1034 % / 99.3382 %
||T1||/||T2|| : 0.0749
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 | | -0.051485 |
| 7 2 | 1 1 | 3 | | -0.051484 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.674836 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.674853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.014945
Printed all double excitations greater than 0.199441
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= 1.208103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170066 31.839107
2 1.207940 32.869717
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= 1.207940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170066 31.839105
2 1.207940 32.869715
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.301902069945953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4102 %
Double Excitation Contribution (+/-): 0.1531 % / 0.4367 %
||T1||/||T2|| : 12.9826
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 | | 0.700070 |
| 3 6 | 1 1 | 8 | | 0.700070 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007221 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007221 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003640 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004307 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003640 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004307 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003771 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006158 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006158 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003423 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004292 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003423 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004292 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003771 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004930 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006177 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012223 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012223 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007655 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007896 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007655 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007896 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004712 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004712 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004930 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006177 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008263 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006131 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003722 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004070 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006131 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008263 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003808 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006888 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006888 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003625 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003625 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010544 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006885 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004004 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004827 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006885 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010544 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007493 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005242 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005242 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010553 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007493 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006861 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005134 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005586 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005244 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006861 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005586 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004827 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003718 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003718 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003889 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003535 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006534 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004379 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003901 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011234 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003323 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005598 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004978 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004714 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005809 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008364 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004738 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003514 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004178 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003723 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003711 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003799 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003345 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003771 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004312 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003075 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004343 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003236 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004151 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003209 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005315 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004460 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003224 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003362 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003889 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003535 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006534 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003901 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011234 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004379 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003323 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005598 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004714 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004978 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008364 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004738 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003514 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004178 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005809 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003723 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003799 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003345 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003711 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003771 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004312 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003075 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004343 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004151 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003224 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003236 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003209 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004460 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003362 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004070 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003722 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012534 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008075 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005244 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010553 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008016 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003501 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005389 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004004 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003964 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003679 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006367 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003981 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003501 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006367 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003981 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008016 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005389 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008075 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012534 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.003072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3046 %
Double Excitation Contribution (+/-): 0.1898 % / 0.5056 %
||T1||/||T2|| : 11.9496
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 | | 0.701874 |
| 3 6 | 1 1 | 8 | | -0.701874 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.007330 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007330 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003953 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.004662 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003953 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004662 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003855 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006231 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006231 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003664 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004623 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003664 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004623 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003855 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.005013 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006524 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.012528 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012528 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.008165 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.008516 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.008165 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.008516 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | -0.004922 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004922 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.005013 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.006524 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008663 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006383 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003676 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004038 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004293 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006383 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008663 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004038 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007242 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007242 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003947 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003947 |
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003535 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.013168 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007543 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004835 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005489 |
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003535 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007543 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.003627 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.013168 |
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.004013 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.008178 |
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.004013 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011516 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.008178 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007018 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005546 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005546 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005403 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007018 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005546 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005546 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005489 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.003984 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003984 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003837 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | 0.003568 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.006790 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.003829 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003887 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.011451 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005793 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004949 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005928 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004949 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004367 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.009107 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004988 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003858 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004367 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003769 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003789 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003456 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003877 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004177 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003877 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.008895 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.008172 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006243 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005426 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.009593 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.008116 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006767 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005826 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003837 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003568 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006790 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003887 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011451 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.003829 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005793 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005928 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004949 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004949 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.009107 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004988 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003858 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004367 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004367 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003769 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003789 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003456 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004177 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003877 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003877 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.008172 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.008116 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005426 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005826 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004293 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003676 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013035 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | -0.003627 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010892 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005403 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011515 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007230 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003535 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005267 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.004835 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003872 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003726 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.006454 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.004013 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003535 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003726 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006454 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.004013 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007230 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005267 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010892 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013035 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.003336
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.170066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.170046 31.838584
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.339795410680040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4102 %
Double Excitation Contribution (+/-): 0.1531 % / 0.4367 %
||T1||/||T2|| : 12.9826
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 | | 0.700070 |
| 3 6 | 1 1 | 8 | | 0.700070 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.007221 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.007221 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.003640 |
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.004307 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003640 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.004307 |
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003771 |
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006158 |
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006158 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003423 |
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004292 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003423 |
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004292 |
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003771 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004930 |
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.006177 |
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.012223 |
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.012223 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007655 |
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007896 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007655 |
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007896 |
| 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.004712 |
| 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.004712 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004930 |
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.006177 |
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008263 |
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006131 |
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003722 |
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004070 |
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006131 |
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008263 |
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003808 |
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006888 |
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006888 |
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003625 |
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003625 |
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.010544 |
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006885 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004004 |
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004827 |
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006885 |
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.010544 |
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.007493 |
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005242 |
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005242 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010553 |
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007493 |
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006861 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005134 |
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005586 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005244 |
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006861 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005134 |
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005586 |
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004827 |
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003718 |
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003718 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003889 |
| 6 4 1 2 | 1 1 1 1 | 1 5 | (-) 352 | -0.003535 |
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.006534 |
| 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.004379 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003901 |
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.011234 |
| 1 1 6 3 | 1 1 1 1 | 14 6 | (-) 384 | -0.003323 |
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005598 |
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004978 |
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005809 |
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004714 |
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005809 |
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.008364 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004738 |
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003514 |
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004178 |
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003723 |
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003711 |
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003799 |
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003345 |
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003771 |
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003729 |
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004312 |
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004009 |
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003075 |
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.004343 |
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003236 |
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.004151 |
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003209 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005315 |
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004460 |
| 1 5 6 7 | 1 3 1 1 | 14 16 | (-) 574 | 0.003224 |
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003362 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003889 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 732 | -0.003535 |
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.006534 |
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003901 |
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.011234 |
| 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.004379 |
| 3 1 5 2 | 2 3 1 1 | 13 7 | (-) 763 | -0.003323 |
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005598 |
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005809 |
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004714 |
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004978 |
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.008364 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004738 |
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003514 |
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004178 |
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005809 |
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003723 |
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003799 |
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003345 |
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003711 |
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003771 |
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004312 |
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004009 |
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003729 |
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003075 |
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.004343 |
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.004151 |
| 3 5 5 6 | 2 5 1 1 | 13 17 | (-) 953 | -0.003224 |
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003236 |
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003209 |
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004460 |
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003362 |
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004070 |
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003722 |
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012534 |
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008075 |
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005244 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010553 |
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008016 |
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003501 |
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005389 |
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004004 |
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003964 |
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003679 |
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003161 |
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006367 |
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003981 |
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003501 |
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003679 |
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003161 |
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006367 |
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003981 |
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008016 |
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005389 |
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008075 |
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012534 |
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.003072
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.1530809991
Total MP2 energy: -198.4970458885
Total CC2 energy: -198.4979650992
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4277440 | 38.85089 | 313353.593 | 98.62 |
| ^1Ag | 2 | 1.5200684 | 41.36317 | 333616.457 | 97.32 |
| ^1Ag | 3 | 1.6011966 | 43.57078 | 351422.028 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2983825 | 35.33079 | 284962.023 | 99.68 |
| ^3Ag | 2 | 1.3739741 | 37.38774 | 301552.458 | 99.56 |
| ^3Ag | 3 | 1.4982494 | 40.76944 | 328827.726 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7638524 | 20.78548 | 167646.219 | 98.07 |
| ^1B3u | 2 | 1.3179701 | 35.86379 | 289260.990 | 97.71 |
| ^1B3u | 3 | 1.7329477 | 47.15590 | 380338.045 | 98.32 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7033107 | 19.13806 | 154358.859 | 99.37 |
| ^3B3u | 2 | 1.2748869 | 34.69144 | 279805.330 | 99.24 |
| ^3B3u | 3 | 1.7003396 | 46.26859 | 373181.408 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7638524 | 20.78548 | 167646.219 | 98.07 |
| ^1B2u | 2 | 1.3179701 | 35.86379 | 289260.990 | 97.71 |
| ^1B2u | 3 | 1.7329477 | 47.15590 | 380338.045 | 98.32 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7033107 | 19.13806 | 154358.859 | 99.37 |
| ^3B2u | 2 | 1.2748869 | 34.69144 | 279805.330 | 99.24 |
| ^3B2u | 3 | 1.7003396 | 46.26859 | 373181.408 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4160075 | 38.53152 | 310777.726 | 98.56 |
| ^1B1g | 2 | 1.4277439 | 38.85089 | 313353.558 | 98.43 |
| ^1B1g | 3 | 1.7938168 | 48.81224 | 393697.279 | 97.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3739746 | 37.38775 | 301552.571 | 99.56 |
| ^3B1g | 2 | 1.4169437 | 38.55700 | 310983.192 | 99.47 |
| ^3B1g | 3 | 1.7686153 | 48.12647 | 388166.184 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.2121134 | 32.98328 | 266028.132 | 98.49 |
| ^1B1u | 2 | 1.2693369 | 34.54041 | 278587.235 | 97.96 |
| ^1B1u | 3 | 1.3242962 | 36.03593 | 290649.423 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.1163195 | 30.37660 | 245003.801 | 99.58 |
| ^3B1u | 2 | 1.1711355 | 31.86822 | 257034.520 | 99.50 |
| ^3B1u | 3 | 1.2048340 | 32.78520 | 264430.501 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1905266 | 32.39588 | 261290.382 | 98.12 |
| ^1B2g | 2 | 1.3365574 | 36.36958 | 293340.450 | 97.29 |
| ^1B2g | 3 | 1.4147804 | 38.49813 | 310508.405 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1794500 | 32.09447 | 258859.357 | 99.44 |
| ^3B2g | 2 | 1.2764968 | 34.73524 | 280158.654 | 99.19 |
| ^3B2g | 3 | 1.3723942 | 37.34474 | 301205.698 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1905266 | 32.39588 | 261290.382 | 98.12 |
| ^1B3g | 2 | 1.3365574 | 36.36958 | 293340.450 | 97.29 |
| ^1B3g | 3 | 1.4147804 | 38.49813 | 310508.405 | 97.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1794500 | 32.09447 | 258859.357 | 99.44 |
| ^3B3g | 2 | 1.2764968 | 34.73524 | 280158.654 | 99.19 |
| ^3B3g | 3 | 1.3723942 | 37.34474 | 301205.698 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2086031 | 32.88776 | 265257.711 | 98.53 |
| ^1Au | 2 | 1.2121132 | 32.98328 | 266028.104 | 98.49 |
| ^1Au | 3 | 2.0072032 | 54.61878 | 440530.186 | 97.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1711357 | 31.86822 | 257034.568 | 99.50 |
| ^3Au | 2 | 1.2099183 | 32.92355 | 265546.368 | 99.44 |
| ^3Au | 3 | 1.9824088 | 53.94409 | 435088.432 | 98.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0702210630
2 ^1Ag -196.9778966611
3 ^1Ag -196.8967685103
1 ^3Ag -197.1995825771
2 ^3Ag -197.1239909937
3 ^3Ag -196.9997157261
1 ^1B3u -197.7341127163
2 ^1B3u -197.1799950407
3 ^1B3u -196.7650174408
1 ^3B3u -197.7946543812
2 ^3B3u -197.2230781975
3 ^3B3u -196.7976254771
1 ^1B2u -197.7341127163
2 ^1B2u -197.1799950407
3 ^1B2u -196.7650174408
1 ^3B2u -197.7946543812
2 ^3B2u -197.2230781975
3 ^3B2u -196.7976254771
1 ^1B1g -197.0819575779
2 ^1B1g -197.0702212227
3 ^1B1g -196.7041482909
1 ^3B1g -197.1239904751
2 ^3B1g -197.0810214066
3 ^3B1g -196.7293498138
1 ^1B1u -197.2858517322
2 ^1B1u -197.2286282469
3 ^1B1u -197.1736688744
1 ^3B1u -197.3816456345
2 ^3B1u -197.3268296425
3 ^3B1u -197.2931310732
1 ^1B2g -197.3074385074
2 ^1B2g -197.1614076547
3 ^1B2g -197.0831846940
1 ^3B2g -197.3185150740
2 ^3B2g -197.2214683353
3 ^3B2g -197.1255709449
1 ^1B3g -197.3074385074
2 ^1B3g -197.1614076547
3 ^1B3g -197.0831846940
1 ^3B3g -197.3185150740
2 ^3B3g -197.2214683353
3 ^3B3g -197.1255709449
1 ^1Au -197.2893620294
2 ^1Au -197.2858518575
3 ^1Au -196.4907618660
1 ^3Au -197.3268294263
2 ^3Au -197.2880468124
3 ^3Au -196.5155563196
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.4979650992
Total CCSD energy: -198.5061846379
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4239324 | 38.74717 | 312517.046 | 97.96 |
| ^1Ag | 2 | 1.4996709 | 40.80812 | 329139.707 | 92.43 |
| ^1Ag | 3 | 1.5963921 | 43.44004 | 350367.555 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2955004 | 35.25236 | 284329.462 | 99.65 |
| ^3Ag | 2 | 1.3716647 | 37.32490 | 301045.603 | 99.52 |
| ^3Ag | 3 | 1.4906370 | 40.56229 | 327156.993 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7646312 | 20.80667 | 167817.143 | 97.75 |
| ^1B3u | 2 | 1.3137940 | 35.75015 | 288344.441 | 96.87 |
| ^1B3u | 3 | 1.7273245 | 47.00289 | 379103.903 | 97.80 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7033114 | 19.13808 | 154359.012 | 99.33 |
| ^3B3u | 2 | 1.2691535 | 34.53542 | 278547.001 | 99.05 |
| ^3B3u | 3 | 1.6945043 | 46.10981 | 371900.708 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7646312 | 20.80667 | 167817.143 | 97.75 |
| ^1B2u | 2 | 1.3137940 | 35.75015 | 288344.441 | 96.87 |
| ^1B2u | 3 | 1.7273245 | 47.00289 | 379103.903 | 97.80 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7033114 | 19.13808 | 154359.012 | 99.33 |
| ^3B2u | 2 | 1.2691535 | 34.53542 | 278547.001 | 99.05 |
| ^3B2u | 3 | 1.6945043 | 46.10981 | 371900.708 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4139633 | 38.47590 | 310329.064 | 98.27 |
| ^1B1g | 2 | 1.4239331 | 38.74719 | 312517.196 | 97.57 |
| ^1B1g | 3 | 1.6971503 | 46.18181 | 372481.443 | 0.92 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3716625 | 37.32484 | 301045.128 | 99.52 |
| ^3B1g | 2 | 1.4120096 | 38.42274 | 309900.285 | 99.24 |
| ^3B1g | 3 | 1.6557601 | 45.05552 | 363397.325 | 4.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.2103988 | 32.93663 | 265651.832 | 98.15 |
| ^1B1u | 2 | 1.2705657 | 34.57385 | 278856.946 | 97.64 |
| ^1B1u | 3 | 1.3237160 | 36.02014 | 290522.076 | 97.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.1139463 | 30.31202 | 244482.941 | 99.55 |
| ^3B1u | 2 | 1.1693435 | 31.81946 | 256641.233 | 99.45 |
| ^3B1u | 3 | 1.2033622 | 32.74515 | 264107.475 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1832745 | 32.19854 | 259698.734 | 97.21 |
| ^1B2g | 2 | 1.3330273 | 36.27352 | 292565.677 | 96.38 |
| ^1B2g | 3 | 1.4117652 | 38.41608 | 309846.634 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1736414 | 31.93641 | 257584.509 | 99.31 |
| ^3B2g | 2 | 1.2727690 | 34.63381 | 279340.511 | 99.01 |
| ^3B2g | 3 | 1.3705359 | 37.29418 | 300797.861 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1832745 | 32.19854 | 259698.734 | 97.21 |
| ^1B3g | 2 | 1.3330273 | 36.27352 | 292565.677 | 96.38 |
| ^1B3g | 3 | 1.4117652 | 38.41608 | 309846.634 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1736414 | 31.93641 | 257584.509 | 99.31 |
| ^3B3g | 2 | 1.2727690 | 34.63381 | 279340.511 | 99.01 |
| ^3B3g | 3 | 1.3705359 | 37.29418 | 300797.861 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2065825 | 32.83278 | 264814.239 | 98.23 |
| ^1Au | 2 | 1.2103988 | 32.93663 | 265651.832 | 98.15 |
| ^1Au | 3 | 2.0003519 | 54.43234 | 439026.494 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1693442 | 31.81947 | 256641.375 | 99.45 |
| ^3Au | 2 | 1.2071169 | 32.84732 | 264931.531 | 99.37 |
| ^3Au | 3 | 1.9765896 | 53.78574 | 433811.276 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0822521918
2 ^1Ag -197.0065137728
3 ^1Ag -196.9097925799
1 ^3Ag -197.2106842755
2 ^3Ag -197.1345199295
3 ^3Ag -197.0155476827
1 ^1B3u -197.7415534679
2 ^1B3u -197.1923906822
3 ^1B3u -196.7788601430
1 ^3B3u -197.8028732250
2 ^3B3u -197.2370311040
3 ^3B3u -196.8116803172
1 ^1B2u -197.7415534679
2 ^1B2u -197.1923906822
3 ^1B2u -196.7788601430
1 ^3B2u -197.8028732250
2 ^3B2u -197.2370311040
3 ^3B2u -196.8116803172
1 ^1B1g -197.0922213692
2 ^1B1g -197.0822515055
3 ^1B1g -196.8090342909
1 ^3B1g -197.1345220951
2 ^3B1g -197.0941750305
3 ^3B1g -196.8504245814
1 ^1B1u -197.2957858218
2 ^1B1u -197.2356188912
3 ^1B1u -197.1824686470
1 ^3B1u -197.3922383839
2 ^3B1u -197.3368411310
3 ^3B1u -197.3028224262
1 ^1B2g -197.3229101303
2 ^1B2g -197.1731573162
3 ^1B2g -197.0944194835
1 ^3B2g -197.3325432465
2 ^3B2g -197.2334156094
3 ^3B2g -197.1356487256
1 ^1B3g -197.3229101303
2 ^1B3g -197.1731573162
3 ^1B3g -197.0944194835
1 ^3B3g -197.3325432465
2 ^3B3g -197.2334156094
3 ^3B3g -197.1356487256
1 ^1Au -197.2996021736
2 ^1Au -197.2957858218
3 ^1Au -196.5058327271
1 ^3Au -197.3368404848
2 ^3Au -197.2990677527
3 ^3Au -196.5295950084
Total SCF energy: -198.1530809991
Total RSTAR energy: -198.5061846379
Total CC3 energy: -198.5098418926
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.4235077 | 38.73561 | 312423.814 | 96.88 |
| ^1Ag | 2 | 1.4830855 | 40.35681 | 325499.639 | 79.55 |
| ^1Ag | 3 | 1.5556968 | 42.33266 | 341435.976 | 3.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.2967521 | 35.28642 | 284604.194 | 99.63 |
| ^3Ag | 2 | 1.3724138 | 37.34528 | 301210.014 | 99.48 |
| ^3Ag | 3 | 1.4941320 | 40.65740 | 327924.076 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.7676361 | 20.88844 | 168476.643 | 97.57 |
| ^1B3u | 2 | 1.3136542 | 35.74635 | 288313.777 | 96.44 |
| ^1B3u | 3 | 1.7274314 | 47.00580 | 379127.372 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.7062931 | 19.21921 | 155013.426 | 99.27 |
| ^3B3u | 2 | 1.2691557 | 34.53548 | 278547.467 | 98.92 |
| ^3B3u | 3 | 1.6946634 | 46.11414 | 371935.622 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.7676361 | 20.88844 | 168476.643 | 97.57 |
| ^1B2u | 2 | 1.3136542 | 35.74635 | 288313.777 | 96.44 |
| ^1B2u | 3 | 1.7274314 | 47.00580 | 379127.372 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.7062931 | 19.21921 | 155013.426 | 99.27 |
| ^3B2u | 2 | 1.2691557 | 34.53548 | 278547.467 | 98.92 |
| ^3B2u | 3 | 1.6946634 | 46.11414 | 371935.622 | 99.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.4148728 | 38.50065 | 310528.683 | 98.16 |
| ^1B1g | 2 | 1.4235060 | 38.73557 | 312423.446 | 95.90 |
| ^1B1g | 3 | 1.5556972 | 42.33267 | 341436.062 | 2.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.3724061 | 37.34507 | 301208.321 | 99.48 |
| ^3B1g | 2 | 1.4109972 | 38.39519 | 309678.082 | 98.40 |
| ^3B1g | 3 | 1.5096807 | 41.08050 | 331336.618 | 14.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 1.2111844 | 32.95800 | 265824.239 | 98.00 |
| ^1B1u | 2 | 1.2735856 | 34.65603 | 279519.735 | 97.41 |
| ^1B1u | 3 | 1.3246842 | 36.04649 | 290734.566 | 97.28 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 1.1149620 | 30.33966 | 244705.872 | 99.52 |
| ^3B1u | 2 | 1.1700622 | 31.83901 | 256798.963 | 99.41 |
| ^3B1u | 3 | 1.2065421 | 32.83168 | 264805.388 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 1.1855894 | 32.26153 | 260206.793 | 96.90 |
| ^1B2g | 2 | 1.3365934 | 36.37056 | 293348.341 | 95.78 |
| ^1B2g | 3 | 1.4129675 | 38.44880 | 310110.510 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 1.1764489 | 32.01280 | 258200.677 | 99.24 |
| ^3B2g | 2 | 1.2759190 | 34.71952 | 280031.854 | 98.85 |
| ^3B2g | 3 | 1.3719050 | 37.33144 | 301098.349 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 1.1855894 | 32.26153 | 260206.793 | 96.90 |
| ^1B3g | 2 | 1.3365934 | 36.37056 | 293348.341 | 95.78 |
| ^1B3g | 3 | 1.4129675 | 38.44880 | 310110.510 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 1.1764489 | 32.01280 | 258200.677 | 99.24 |
| ^3B3g | 2 | 1.2759190 | 34.71952 | 280031.854 | 98.85 |
| ^3B3g | 3 | 1.3719050 | 37.33144 | 301098.349 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 1.2073631 | 32.85402 | 264985.564 | 98.10 |
| ^1Au | 2 | 1.2111823 | 32.95795 | 265823.794 | 98.00 |
| ^1Au | 3 | 1.9747388 | 53.73538 | 433405.058 | 6.43 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 1.1700465 | 31.83858 | 256795.518 | 99.41 |
| ^3Au | 2 | 1.2079398 | 32.86971 | 265112.145 | 99.30 |
| ^3Au | 3 | 1.9510585 | 53.09100 | 428207.838 | 0.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.0863342413
2 ^1Ag -197.0267563984
3 ^1Ag -196.9541451028
1 ^3Ag -197.2130897589
2 ^3Ag -197.1374280751
3 ^3Ag -197.0157098526
1 ^1B3u -197.7422058165
2 ^1B3u -197.1961876556
3 ^1B3u -196.7824104661
1 ^3B3u -197.8035487502
2 ^3B3u -197.2406862393
3 ^3B3u -196.8151784903
1 ^1B2u -197.7422058165
2 ^1B2u -197.1961876556
3 ^1B2u -196.7824104661
1 ^3B2u -197.8035487502
2 ^3B2u -197.2406862393
3 ^3B2u -196.8151784903
1 ^1B1g -197.0949690936
2 ^1B1g -197.0863359182
3 ^1B1g -196.9541447117
1 ^3B1g -197.1374357875
2 ^3B1g -197.0988447196
3 ^3B1g -197.0001611662
1 ^1B1u -197.2986575289
2 ^1B1u -197.2362562574
3 ^1B1u -197.1851577269
1 ^3B1u -197.3948798902
2 ^3B1u -197.3397797155
3 ^3B1u -197.3032997588
1 ^1B2g -197.3242524971
2 ^1B2g -197.1732484920
3 ^1B2g -197.0968744298
1 ^3B2g -197.3333930366
2 ^3B2g -197.2339228744
3 ^3B2g -197.1379368560
1 ^1B3g -197.3242524971
2 ^1B3g -197.1732484920
3 ^1B3g -197.0968744298
1 ^3B3g -197.3333930366
2 ^3B3g -197.2339228744
3 ^3B3g -197.1379368560
1 ^1Au -197.3024788130
2 ^1Au -197.2986595571
3 ^1Au -196.5351031292
1 ^3Au -197.3397954107
2 ^3Au -197.3019020699
3 ^3Au -196.5587834049
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1109.455 224.162
Date and time (Linux) : Wed Oct 9 10:03:41 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 minutes 30 seconds
Total wall time used in DALTON: 3 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 10:03:41 2019
Host name : nazare089.cluster
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